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

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

data_q6_dim_2_7mg
_database_code_depnum_ccdc_archive 'CCDC 1450574'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H77 Cl3 N34 O35'
_chemical_formula_weight         1902.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   12.6658(6)
_cell_length_b                   15.8879(7)
_cell_length_c                   22.1430(10)
_cell_angle_alpha                89.449(4)
_cell_angle_beta                 93.013(4)
_cell_angle_gamma                107.919(4)
_cell_volume                     4233.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    11236
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      71.39

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;   
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.29
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31990
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         71.53
_reflns_number_total             16156
_reflns_number_gt                12411
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16156
_refine_ls_number_parameters     1537
_refine_ls_number_restraints     375
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.1052
_refine_ls_wR_factor_ref         0.3125
_refine_ls_wR_factor_gt          0.2891
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.9530(3) 0.2913(2) 0.89991(14) 0.0553(7) Uani 1 1 d D . .
H1W1 H 1.007(4) 0.313(4) 0.926(3) 0.083 Uiso 1 1 d D . .
H1W2 H 1.011(4) 0.295(5) 0.882(3) 0.083 Uiso 1 1 d D . .
Cl2 Cl 0.2424(2) 0.0364(2) 0.41885(16) 0.1418(10) Uani 1 1 d . . .
O3W O 0.3265(2) 0.43842(18) 0.18429(14) 0.0482(6) Uani 1 1 d D . .
H3W1 H 0.297(5) 0.455(4) 0.1516(18) 0.072 Uiso 1 1 d D . .
H3W2 H 0.369(5) 0.484(3) 0.204(3) 0.072 Uiso 1 1 d D . .
O4W O 0.0340(3) 0.5433(2) 0.24913(15) 0.0573(7) Uani 1 1 d D . .
H4W1 H 0.012(6) 0.587(3) 0.241(3) 0.086 Uiso 1 1 d D . .
H4W2 H -0.022(4) 0.508(4) 0.230(3) 0.086 Uiso 1 1 d D . .
O5W O 0.7466(4) 0.7670(2) 0.00827(17) 0.0754(11) Uani 1 1 d D . .
H5W1 H 0.753(8) 0.812(4) 0.031(3) 0.113 Uiso 1 1 d D . .
H5W2 H 0.794(6) 0.760(6) 0.035(3) 0.113 Uiso 1 1 d D . .
O6W O 0.810(2) 0.1441(12) 0.855(2) 0.069(6) Uani 0.66(11) 1 d P A 1
O6WA O 0.813(4) 0.149(4) 0.830(4) 0.070(12) Uani 0.34(11) 1 d P A 2
O7W O 0.3720(4) 0.7188(3) 0.1533(2) 0.0874(13) Uani 1 1 d D . .
H7W1 H 0.360(8) 0.710(7) 0.1924(14) 0.131 Uiso 1 1 d D . .
H7W2 H 0.337(8) 0.757(5) 0.145(5) 0.131 Uiso 1 1 d D . .
O8W O 0.1572(2) 0.59715(19) 0.14644(15) 0.0517(7) Uani 1 1 d D . .
H8W1 H 0.158(6) 0.573(4) 0.1122(16) 0.078 Uiso 1 1 d D . .
H8W2 H 0.160(6) 0.6512(19) 0.139(3) 0.078 Uiso 1 1 d D . .
O9W O 0.4001(5) 0.6510(4) 0.3486(3) 0.082(2) Uani 0.830(16) 1 d P B 1
O14W O 0.3229(5) 0.7919(4) 0.3531(4) 0.116(3) Uani 0.830(16) 1 d P B 1
O9WA O 0.359(3) 0.704(3) 0.331(2) 0.127(18) Uani 0.170(16) 1 d P B 2
O10W O 0.4515(15) 0.6067(6) 0.2336(4) 0.089(5) Uani 0.72(4) 1 d P C 1
O10A O 0.496(2) 0.5942(13) 0.212(2) 0.093(8) Uani 0.28(4) 1 d P C 2
O12W O 0.8422(6) 0.1928(5) 0.7319(4) 0.133(2) Uani 1 1 d D . .
H12W H 0.898(8) 0.239(6) 0.728(7) 0.199 Uiso 1 1 d D . .
H12X H 0.793(10) 0.220(9) 0.725(7) 0.199 Uiso 1 1 d D . .
O15W O 0.4622(6) 0.5243(5) 0.0510(3) 0.069(2) Uani 0.520(12) 1 d P D 1
O24W O 0.4187(11) 0.4201(9) 0.0069(6) 0.113(4) Uiso 0.480(12) 1 d P D 2
O17W O 0.5357(7) 0.6901(8) 0.0822(5) 0.080(3) Uani 0.55(3) 1 d P E 1
O17A O 0.6530(19) 0.630(3) 0.1261(19) 0.38(4) Uani 0.45(3) 1 d P E 2
O17B O 0.510(2) 0.6818(16) 0.1165(17) 0.181(12) Uani 0.45(3) 1 d P E 2
O21W O 0.768(2) 0.1645(13) 0.5295(7) 0.152(8) Uani 0.499(19) 1 d P F 1
O21A O 0.6430(10) 0.1706(7) 0.5389(5) 0.102(5) Uani 0.501(19) 1 d P F 2
O21B O 0.833(2) 0.1425(11) 0.5322(7) 0.154(8) Uani 0.501(19) 1 d P F 2
O13W O 0.9623(11) 0.6804(7) 0.2743(8) 0.071(5) Uani 0.38(3) 1 d P G 1
O23W O 0.868(4) 0.6451(18) 0.364(2) 0.29(3) Uani 0.38(3) 1 d P G 1
O13A O 0.9263(8) 0.6654(4) 0.3090(7) 0.103(4) Uani 0.62(3) 1 d P G 2
O25W O 1.164(6) 0.276(5) 0.459(3) 0.18(3) Uiso 0.146(14) 1 d P H 1
O11W O 0.9876(5) 0.1990(4) 0.4365(3) 0.099(2) Uani 0.854(14) 1 d P H 2
O25A O 1.158(2) 0.1976(17) 0.5342(11) 0.322(12) Uiso 0.854(14) 1 d P H 2
O27A O 1.069(3) 0.089(3) 0.4847(17) 0.452(19) Uiso 0.854(14) 1 d P H 2
O16W O 0.8185(9) 0.6497(6) 0.0744(9) 0.083(6) Uani 0.42(3) 1 d P I 1
O16C O 0.799(3) 0.632(2) 0.1905(15) 0.084(7) Uiso 0.15 1 d P J 1
O19B O 0.6257(17) 0.6094(18) 0.2614(12) 0.069(6) Uani 0.15 1 d P K 1
O16A O 0.8201(16) 0.6412(7) 0.1295(17) 0.221(15) Uani 0.58(3) 1 d P I 2
O19W O 0.7075(8) 0.6343(7) 0.2229(6) 0.101(4) Uani 0.50 1 d P L 2
O19A O 0.6997(12) 0.6305(7) 0.2832(7) 0.097(5) Uani 0.35 1 d P L 2
O1B O 0.702(3) 0.563(2) 0.345(2) 0.153(16) Uani 0.20 1 d P L 2
O20W O 0.5585(11) -0.0157(9) 0.4952(4) 0.124(5) Uani 0.546(15) 1 d P M -1
O20A O 0.5676(10) -0.1094(8) 0.4877(4) 0.094(4) Uani 0.454(15) 1 d P M 2
Cl3 Cl 0.6115(9) 0.6343(10) 0.4186(6) 0.318(9) Uani 0.50 1 d P N 1
Cl3B Cl 0.613(2) 0.7235(13) 0.4170(5) 0.50(2) Uani 0.50 1 d P O 2
O1C O 0.784(2) 0.6404(18) 0.3827(18) 0.114(11) Uani 0.20 1 d P L 2
O26W O 1.070(4) 0.903(3) 0.3833(19) 0.178(14) Uiso 0.25 1 d P P 1
O26A O 0.996(3) 0.794(3) 0.3836(18) 0.140(12) Uiso 0.20 1 d P Q 2
N2Y N 0.8797(11) 0.3279(13) 0.3989(10) 0.050(3) Uani 0.584(11) 1 d PU R 1
H2Y1 H 0.8196 0.2969 0.3779 0.060 Uiso 0.584(11) 1 calc PR R 1
H2Y2 H 0.9181 0.3008 0.4215 0.060 Uiso 0.584(11) 1 calc PR R 1
C1Y C 0.913(2) 0.4165(19) 0.3965(11) 0.046(4) Uani 0.584(11) 1 d PU R 1
N1Y N 0.8662(15) 0.4534(15) 0.3684(13) 0.081(6) Uani 0.584(11) 1 d PU R 1
H1Y1 H 0.8058 0.4243 0.3468 0.097 Uiso 0.584(11) 1 calc PR R 1
H1Y2 H 0.8900 0.5116 0.3678 0.097 Uiso 0.584(11) 1 calc PR R 1
C8Y C 1.5504(7) 0.6645(5) 0.5723(4) 0.0343(17) Uani 0.584(11) 1 d PU R 1
C9Y C 1.6625(10) 0.7207(6) 0.5804(6) 0.043(2) Uani 0.584(11) 1 d PU R 1
H9Y H 1.6826 0.7782 0.5633 0.051 Uiso 0.584(11) 1 calc PR R 1
C12Y C 1.5988(6) 0.5653(6) 0.6438(4) 0.0431(18) Uani 0.584(11) 1 d PU R 1
H12Y H 1.5760 0.5135 0.6677 0.052 Uiso 0.584(11) 1 calc PR R 1
C13Y C 1.5188(6) 0.5897(7) 0.6078(5) 0.047(2) Uani 0.584(11) 1 d PU R 1
H13Y H 1.4429 0.5549 0.6078 0.056 Uiso 0.584(11) 1 calc PR R 1
C10Y C 1.7409(10) 0.6937(7) 0.6121(7) 0.045(3) Uani 0.584(11) 1 d PU R 1
H10Y H 1.8167 0.7286 0.6115 0.054 Uiso 0.584(11) 1 calc PR R 1
N7Y N 1.7841(8) 0.5029(8) 0.6856(6) 0.0386(18) Uani 0.584(11) 1 d PU R 1
H7Y1 H 1.8347 0.4857 0.7066 0.046 Uiso 0.584(11) 1 calc PR R 1
H7Y2 H 1.7262 0.4634 0.6681 0.046 Uiso 0.584(11) 1 calc PR R 1
C14Y C 1.7946(9) 0.5844(9) 0.6807(7) 0.036(2) Uani 0.584(11) 1 d PU R 1
N6Y N 1.8820(8) 0.6494(6) 0.7066(7) 0.037(2) Uani 0.584(11) 1 d PU R 1
H6Y1 H 1.9346 0.6354 0.7280 0.044 Uiso 0.584(11) 1 calc PR R 1
H6Y2 H 1.8856 0.7053 0.7019 0.044 Uiso 0.584(11) 1 calc PR R 1
C11Y C 1.7120(6) 0.6154(6) 0.6457(5) 0.0329(17) Uani 0.584(11) 1 d PU R 1
N5Y N 1.4829(8) 0.7052(6) 0.5342(5) 0.050(2) Uani 0.584(11) 1 d PU R 1
N3Y N 1.3475(5) 0.5786(5) 0.5126(3) 0.0432(16) Uani 0.584(11) 1 d PU R 1
H3Y H 1.3845 0.5464 0.5312 0.052 Uiso 0.584(11) 1 calc PR R 1
N4Y N 1.3885(5) 0.6634(5) 0.5110(4) 0.0498(18) Uani 0.584(11) 1 d PU R 1
C4Y C 1.1820(9) 0.5880(7) 0.4535(5) 0.044(2) Uani 0.584(11) 1 d PU R 1
H4Y H 1.2135 0.6504 0.4513 0.053 Uiso 0.584(11) 1 calc PR R 1
C3Y C 1.0772(7) 0.5452(6) 0.4271(4) 0.0443(18) Uani 0.584(11) 1 d PU R 1
H3YA H 1.0359 0.5794 0.4075 0.053 Uiso 0.584(11) 1 calc PR R 1
C7Y C 1.0910(9) 0.4051(7) 0.4593(5) 0.053(2) Uani 0.584(11) 1 d PU R 1
H7Y H 1.0605 0.3426 0.4619 0.063 Uiso 0.584(11) 1 calc PR R 1
C2Y C 1.0312(10) 0.4531(7) 0.4285(7) 0.039(2) Uani 0.584(11) 1 d PU R 1
C6Y C 1.1945(7) 0.4469(6) 0.4864(4) 0.054(2) Uani 0.584(11) 1 d PU R 1
H6Y H 1.2351 0.4133 0.5073 0.065 Uiso 0.584(11) 1 calc PR R 1
C5Y C 1.2386(6) 0.5371(6) 0.4830(3) 0.0377(17) Uani 0.584(11) 1 d PU R 1
C14A C 1.792(3) 0.581(3) 0.6906(16) 0.085(7) Uani 0.416(11) 1 d PU R 2
C8YA C 1.553(3) 0.634(2) 0.5783(14) 0.094(6) Uani 0.416(11) 1 d PU R 2
C9YA C 1.658(3) 0.6972(16) 0.5734(14) 0.085(6) Uani 0.416(11) 1 d PU R 2
H9YA H 1.6794 0.7427 0.5442 0.102 Uiso 0.416(11) 1 calc PR R 2
C10A C 1.730(3) 0.677(3) 0.6239(15) 0.091(6) Uani 0.416(11) 1 d PU R 2
H10A H 1.7967 0.7208 0.6375 0.109 Uiso 0.416(11) 1 calc PR R 2
C11A C 1.695(3) 0.590(2) 0.6522(13) 0.099(7) Uani 0.416(11) 1 d PU R 2
C12A C 1.600(3) 0.528(2) 0.6496(13) 0.121(8) Uani 0.416(11) 1 d PU R 2
H12A H 1.5842 0.4733 0.6710 0.145 Uiso 0.416(11) 1 calc PR R 2
C13A C 1.521(3) 0.554(2) 0.6084(13) 0.109(8) Uani 0.416(11) 1 d PU R 2
H13A H 1.4468 0.5158 0.6024 0.131 Uiso 0.416(11) 1 calc PR R 2
C1YA C 0.921(3) 0.410(3) 0.398(2) 0.049(7) Uiso 0.416(11) 1 d PU R 2
N2YA N 0.871(3) 0.329(2) 0.4043(17) 0.076(9) Uani 0.416(11) 1 d PU R 2
H2Y3 H 0.8967 0.2980 0.4315 0.092 Uiso 0.416(11) 1 calc PR R 2
H2Y4 H 0.8112 0.3029 0.3816 0.092 Uiso 0.416(11) 1 calc PR R 2
N1YA N 0.843(3) 0.4572(19) 0.3669(13) 0.069(6) Uani 0.416(11) 1 d PU R 2
H1Y3 H 0.7736 0.4269 0.3564 0.083 Uiso 0.416(11) 1 calc PR R 2
H1Y4 H 0.8675 0.5143 0.3597 0.083 Uiso 0.416(11) 1 calc PR R 2
N6YA N 1.867(2) 0.6294(17) 0.7124(13) 0.084(7) Uani 0.416(11) 1 d PU R 2
H6Y3 H 1.9182 0.6105 0.7317 0.101 Uiso 0.416(11) 1 calc PR R 2
H6Y4 H 1.8761 0.6864 0.7103 0.101 Uiso 0.416(11) 1 calc PR R 2
N7YA N 1.793(2) 0.496(2) 0.6987(13) 0.088(7) Uani 0.416(11) 1 d PU R 2
H7Y3 H 1.8490 0.4852 0.7190 0.105 Uiso 0.416(11) 1 calc PR R 2
H7Y4 H 1.7376 0.4515 0.6836 0.105 Uiso 0.416(11) 1 calc PR R 2
N5YA N 1.4751(17) 0.6695(12) 0.5363(10) 0.076(5) Uani 0.416(11) 1 d PU R 2
C4YA C 1.1436(13) 0.6202(10) 0.4382(7) 0.070(4) Uani 0.416(11) 1 d PU R 2
H4YA H 1.1628 0.6821 0.4315 0.084 Uiso 0.416(11) 1 calc PR R 2
C3YA C 1.0438(15) 0.5666(10) 0.4150(6) 0.062(3) Uani 0.416(11) 1 d PU R 2
H3YY H 0.9938 0.5918 0.3938 0.075 Uiso 0.416(11) 1 calc PR R 2
C7YA C 1.0871(14) 0.4408(13) 0.4530(8) 0.059(3) Uani 0.416(11) 1 d PU R 2
H7YA H 1.0664 0.3785 0.4585 0.071 Uiso 0.416(11) 1 calc PR R 2
C2YA C 1.0154(16) 0.4774(12) 0.4221(9) 0.047(4) Uani 0.416(11) 1 d PU R 2
C6YA C 1.1889(13) 0.4935(13) 0.4761(6) 0.062(3) Uani 0.416(11) 1 d PU R 2
H6YA H 1.2405 0.4682 0.4955 0.074 Uiso 0.416(11) 1 calc PR R 2
C5YA C 1.2152(15) 0.5879(12) 0.4701(7) 0.053(4) Uani 0.416(11) 1 d PU R 2
N3YA N 1.3154(9) 0.6469(7) 0.4908(4) 0.058(3) Uani 0.416(11) 1 d PU R 2
H3Y1 H 1.3331 0.7031 0.4809 0.069 Uiso 0.416(11) 1 calc PR R 2
N4YA N 1.3875(12) 0.6157(12) 0.5277(6) 0.065(3) Uani 0.416(11) 1 d PU R 2
Cl1 Cl 0.20243(8) 0.46791(6) 0.05228(4) 0.0473(2) Uani 1 1 d . . .
O1 O 0.33602(18) 0.07628(16) 0.14602(11) 0.0365(5) Uani 1 1 d . . .
O2 O 0.4392(2) -0.10777(17) 0.20078(12) 0.0409(5) Uani 1 1 d . . .
O12 O 1.02588(19) 0.38767(16) 0.18014(11) 0.0368(5) Uani 1 1 d . . .
O5 O 0.72228(19) 0.12644(16) -0.00710(11) 0.0385(5) Uani 1 1 d . . .
O4 O 0.82780(19) -0.05706(16) 0.04885(11) 0.0382(5) Uani 1 1 d . . .
O6 O 0.48650(19) 0.19617(17) 0.03794(11) 0.0394(5) Uani 1 1 d . . .
O11 O 0.80621(18) 0.43632(16) 0.22623(10) 0.0361(5) Uani 1 1 d . . .
O7 O 0.66685(19) 0.31116(17) 0.33129(11) 0.0393(5) Uani 1 1 d . . .
O3 O 0.6859(2) -0.18005(17) 0.15361(12) 0.0425(6) Uani 1 1 d . . .
N12 N 0.4998(2) 0.30334(18) 0.10962(12) 0.0317(5) Uani 1 1 d . . .
N10 N 0.7948(2) 0.27367(18) 0.02040(12) 0.0311(5) Uani 1 1 d . . .
O10 O 1.1287(2) 0.19608(17) 0.24342(12) 0.0421(6) Uani 1 1 d . . .
N11 N 0.6395(2) 0.32107(18) 0.04978(12) 0.0319(5) Uani 1 1 d . . .
N2 N 0.3752(2) 0.10175(19) 0.24955(13) 0.0359(6) Uani 1 1 d . . .
N8 N 0.9751(2) 0.07015(19) 0.06288(13) 0.0349(6) Uani 1 1 d . . .
N13 N 0.5228(2) 0.31101(18) 0.26352(13) 0.0343(6) Uani 1 1 d . . .
N1 N 0.3902(2) 0.21633(19) 0.18872(12) 0.0339(6) Uani 1 1 d . . .
N21 N 1.0192(2) 0.28720(17) 0.10360(12) 0.0293(5) Uani 1 1 d . . .
O9 O 0.9678(2) 0.0820(2) 0.34066(12) 0.0478(6) Uani 1 1 d . . .
N22 N 0.9206(2) 0.38035(19) 0.09143(13) 0.0335(6) Uani 1 1 d . . .
O8 O 0.7475(2) 0.1376(2) 0.39685(13) 0.0512(7) Uani 1 1 d . . .
N5 N 0.7132(2) -0.1487(2) 0.25619(15) 0.0400(6) Uani 1 1 d . . .
N4 N 0.5568(2) -0.1034(2) 0.28560(14) 0.0376(6) Uani 1 1 d . . .
N20 N 1.0933(2) 0.17124(18) 0.14052(13) 0.0341(6) Uani 1 1 d . . .
N16 N 0.6757(2) -0.0076(2) 0.36449(14) 0.0404(6) Uani 1 1 d . . .
C1 C 0.3653(2) 0.1265(2) 0.19026(15) 0.0334(6) Uani 1 1 d . . .
N24 N 0.6270(2) 0.3999(2) 0.18469(13) 0.0353(6) Uani 1 1 d . . .
N3 N 0.4465(2) -0.0179(2) 0.28351(13) 0.0364(6) Uani 1 1 d . . .
C21 C 1.1038(2) 0.1472(2) 0.19892(15) 0.0341(6) Uani 1 1 d . . .
N23 N 0.7653(2) 0.42403(18) 0.12316(12) 0.0304(5) Uani 1 1 d . . .
N7 N 0.9635(2) -0.04217(19) 0.12498(14) 0.0354(6) Uani 1 1 d . . .
N6 N 0.8597(2) -0.1386(2) 0.20198(15) 0.0428(7) Uani 1 1 d . . .
C29 C 0.7004(2) 0.3025(2) 0.00072(14) 0.0320(6) Uani 1 1 d . . .
H29A H 0.7270 0.3564 -0.0239 0.038 Uiso 1 1 calc R . .
H29B H 0.6490 0.2559 -0.0255 0.038 Uiso 1 1 calc R . .
N19 N 1.0885(2) 0.05744(18) 0.20061(14) 0.0360(6) Uani 1 1 d . . .
N9 N 0.9052(2) 0.18903(18) 0.02575(12) 0.0329(6) Uani 1 1 d . . .
C34 C 0.7405(2) 0.4216(2) 0.18251(15) 0.0316(6) Uani 1 1 d . . .
N18 N 0.9709(2) -0.0297(2) 0.27543(14) 0.0389(6) Uani 1 1 d . . .
N14 N 0.5027(2) 0.1971(2) 0.32458(13) 0.0388(6) Uani 1 1 d . . .
C25 C 0.7986(3) 0.1899(2) 0.01121(14) 0.0323(6) Uani 1 1 d . . .
N15 N 0.5656(2) 0.0762(2) 0.36239(14) 0.0408(6) Uani 1 1 d . . .
C19 C 0.9135(3) -0.0138(2) 0.07699(16) 0.0349(7) Uani 1 1 d . . .
C31 C 0.5370(2) 0.2662(2) 0.06313(14) 0.0320(6) Uani 1 1 d . . .
C30 C 0.8783(2) 0.4523(2) 0.10380(15) 0.0310(6) Uani 1 1 d . . .
H30A H 0.8814 0.4883 0.0668 0.037 Uiso 1 1 calc R . .
H30B H 0.9270 0.4905 0.1357 0.037 Uiso 1 1 calc R . .
C17 C 0.9219(3) -0.1321(2) 0.14882(18) 0.0410(7) Uani 1 1 d . . .
H17A H 0.8740 -0.1709 0.1169 0.049 Uiso 1 1 calc R . .
H17B H 0.9857 -0.1543 0.1584 0.049 Uiso 1 1 calc R . .
C10 C 0.5743(3) 0.2764(2) 0.30848(15) 0.0349(6) Uani 1 1 d . . .
C28 C 0.9918(2) 0.3547(2) 0.13028(14) 0.0301(6) Uani 1 1 d . . .
C3 C 0.4099(3) 0.2559(2) 0.24891(15) 0.0338(6) Uani 1 1 d . . .
H3 H 0.3548 0.2874 0.2571 0.041 Uiso 1 1 calc R . .
C36 C 0.5717(3) 0.3991(2) 0.23995(15) 0.0334(6) Uani 1 1 d . . .
H36A H 0.5126 0.4272 0.2326 0.040 Uiso 1 1 calc R . .
H36B H 0.6259 0.4349 0.2708 0.040 Uiso 1 1 calc R . .
C26 C 0.9795(2) 0.2757(2) 0.04058(13) 0.0295(6) Uani 1 1 d . . .
H26 H 1.0423 0.2935 0.0129 0.035 Uiso 1 1 calc R . .
C6 C 0.4773(3) -0.0792(2) 0.25113(16) 0.0362(7) Uani 1 1 d . . .
C16 C 0.9276(3) 0.0070(3) 0.31995(16) 0.0401(7) Uani 1 1 d . . .
N17 N 0.8312(2) -0.0538(2) 0.33614(14) 0.0431(7) Uani 1 1 d . . .
C23 C 0.9458(3) 0.1170(2) 0.01082(15) 0.0348(6) Uani 1 1 d . . .
H23A H 1.0123 0.1405 -0.0132 0.042 Uiso 1 1 calc R . .
H23B H 0.8883 0.0742 -0.0150 0.042 Uiso 1 1 calc R . .
C32 C 0.6682(2) 0.4050(2) 0.08170(15) 0.0314(6) Uani 1 1 d . . .
H32 H 0.6725 0.4551 0.0533 0.038 Uiso 1 1 calc R . .
C24 C 1.1170(2) 0.2634(2) 0.12288(15) 0.0328(6) Uani 1 1 d . . .
H24A H 1.1551 0.3016 0.1576 0.039 Uiso 1 1 calc R . .
H24B H 1.1685 0.2754 0.0895 0.039 Uiso 1 1 calc R . .
C8 C 0.5679(3) -0.0691(2) 0.34685(15) 0.0371(7) Uani 1 1 d . . .
H8 H 0.5444 -0.1180 0.3768 0.044 Uiso 1 1 calc R . .
C14 C 0.7455(3) -0.1585(2) 0.19949(17) 0.0377(7) Uani 1 1 d . . .
C20 C 1.0737(2) 0.0191(2) 0.14100(16) 0.0342(7) Uani 1 1 d . . .
H20 H 1.1335 -0.0079 0.1332 0.041 Uiso 1 1 calc R . .
C33 C 0.5720(2) 0.3917(2) 0.12528(15) 0.0311(6) Uani 1 1 d . . .
H33 H 0.5328 0.4371 0.1187 0.037 Uiso 1 1 calc R . .
C11 C 0.6716(3) 0.0752(3) 0.37677(16) 0.0413(8) Uani 1 1 d . . .
C15 C 0.9072(3) -0.1212(2) 0.26274(17) 0.0395(7) Uani 1 1 d . . .
H15 H 0.9504 -0.1623 0.2748 0.047 Uiso 1 1 calc R . .
C35 C 0.3903(2) 0.2653(2) 0.13244(15) 0.0342(6) Uani 1 1 d . . .
H35A H 0.3423 0.2250 0.1013 0.041 Uiso 1 1 calc R . .
H35B H 0.3576 0.3134 0.1393 0.041 Uiso 1 1 calc R . .
C2 C 0.3967(3) 0.1746(2) 0.29136(16) 0.0362(7) Uani 1 1 d . . .
H2 H 0.3342 0.1669 0.3188 0.043 Uiso 1 1 calc R . .
C18 C 1.0831(3) 0.0100(2) 0.25669(16) 0.0377(7) Uani 1 1 d . . .
H18A H 1.1263 0.0512 0.2888 0.045 Uiso 1 1 calc R . .
H18B H 1.1184 -0.0371 0.2522 0.045 Uiso 1 1 calc R . .
C9 C 0.5965(3) -0.1757(2) 0.26983(18) 0.0403(7) Uani 1 1 d . . .
H9A H 0.5517 -0.2071 0.2342 0.048 Uiso 1 1 calc R . .
H9B H 0.5850 -0.2180 0.3038 0.048 Uiso 1 1 calc R . .
C27 C 0.9049(2) 0.3366(2) 0.03344(14) 0.0295(6) Uani 1 1 d . . .
H27 H 0.9281 0.3797 -0.0002 0.035 Uiso 1 1 calc R . .
C13 C 0.8044(3) -0.1350(2) 0.30206(17) 0.0404(7) Uani 1 1 d . . .
H13 H 0.7938 -0.1874 0.3291 0.048 Uiso 1 1 calc R . .
C22 C 1.0801(2) 0.0993(2) 0.09818(15) 0.0337(6) Uani 1 1 d . . .
H22 H 1.1447 0.1114 0.0718 0.040 Uiso 1 1 calc R . .
C5 C 0.5266(3) 0.1483(3) 0.37710(15) 0.0412(7) Uani 1 1 d . . .
H5A H 0.5833 0.1897 0.4042 0.049 Uiso 1 1 calc R . .
H5B H 0.4582 0.1254 0.3996 0.049 Uiso 1 1 calc R . .
C7 C 0.4914(3) -0.0100(2) 0.34567(16) 0.0365(7) Uani 1 1 d . . .
H7 H 0.4312 -0.0311 0.3748 0.044 Uiso 1 1 calc R . .
C4 C 0.3494(3) 0.0098(2) 0.26678(18) 0.0391(7) Uani 1 1 d . . .
H4A H 0.3073 -0.0276 0.2326 0.047 Uiso 1 1 calc R . .
H4B H 0.3006 -0.0008 0.3014 0.047 Uiso 1 1 calc R . .
C12 C 0.7677(3) -0.0381(3) 0.38448(16) 0.0442(8) Uani 1 1 d . . .
H121 H 0.8177 0.0065 0.4126 0.053 Uiso 1 1 calc R . .
H12B H 0.7389 -0.0936 0.4073 0.053 Uiso 1 1 calc R . .
C2X C 0.6341(2) 0.0514(2) 0.13199(13) 0.0286(6) Uani 1 1 d . . .
C4X C 0.7998(3) 0.0896(2) 0.19930(15) 0.0360(7) Uani 1 1 d . . .
H4X H 0.8634 0.0761 0.2159 0.043 Uiso 1 1 calc R . .
C6X C 0.6848(3) 0.1849(2) 0.19208(16) 0.0359(7) Uani 1 1 d . . .
H6X H 0.6698 0.2374 0.2034 0.043 Uiso 1 1 calc R . .
C5X C 0.7784(3) 0.1663(2) 0.21775(14) 0.0340(6) Uani 1 1 d . . .
N1X N 0.5960(2) -0.0668(2) 0.05758(14) 0.0399(6) Uani 1 1 d . . .
H1X1 H 0.5521 -0.1025 0.0302 0.048 Uiso 1 1 calc R . .
H1X2 H 0.6639 -0.0689 0.0654 0.048 Uiso 1 1 calc R . .
N3X N 0.8494(3) 0.2228(2) 0.25986(15) 0.0463(7) Uani 1 1 d . . .
H3X1 H 0.9084 0.2104 0.2752 0.056 Uiso 1 1 calc R . .
H3X2 H 0.8355 0.2710 0.2713 0.056 Uiso 1 1 calc R . .
N2X N 0.4584(2) -0.0066(2) 0.07528(13) 0.0374(6) Uani 1 1 d . . .
H2X1 H 0.4147 -0.0424 0.0479 0.045 Uiso 1 1 calc R . .
H2X2 H 0.4341 0.0312 0.0948 0.045 Uiso 1 1 calc R . .
C7X C 0.6141(2) 0.1277(2) 0.15034(15) 0.0330(6) Uani 1 1 d . . .
H7X H 0.5504 0.1411 0.1339 0.040 Uiso 1 1 calc R . .
C3X C 0.7294(3) 0.0333(2) 0.15718(15) 0.0334(6) Uani 1 1 d . . .
H3X H 0.7452 -0.0185 0.1450 0.040 Uiso 1 1 calc R . .
C1X C 0.5596(3) -0.0097(2) 0.08702(14) 0.0311(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
O19W O19A 1.343(18) . ?
O19A O1B 1.74(5) . ?
O1B O1C 1.55(4) . ?
N2Y C1Y 1.34(4) . ?
C1Y N1Y 1.11(3) . ?
C1Y C2Y 1.57(2) . ?
C8Y C13Y 1.383(12) . ?
C8Y C9Y 1.429(12) . ?
C8Y N5Y 1.453(10) . ?
C9Y C10Y 1.358(17) . ?
C12Y C13Y 1.401(12) . ?
C12Y C11Y 1.409(9) . ?
C10Y C11Y 1.402(12) . ?
N7Y C14Y 1.264(17) . ?
C14Y N6Y 1.364(14) . ?
C14Y C11Y 1.471(15) . ?
N5Y N4Y 1.261(11) . ?
N3Y N4Y 1.288(11) . ?
N3Y C5Y 1.456(10) . ?
C4Y C5Y 1.375(11) . ?
C4Y C3Y 1.392(12) . ?
C3Y C2Y 1.399(13) . ?
C7Y C6Y 1.382(12) . ?
C7Y C2Y 1.382(13) . ?
C6Y C5Y 1.371(12) . ?
C14A N6YA 1.12(4) . ?
C14A N7YA 1.37(4) . ?
C14A C11A 1.50(4) . ?
C8YA C13A 1.38(3) . ?
C8YA C9YA 1.41(4) . ?
C8YA N5YA 1.55(3) . ?
C9YA C10A 1.49(4) . ?
C10A C11A 1.47(4) . ?
C11A C12A 1.30(4) . ?
C12A C13A 1.48(3) . ?
C1YA N2YA 1.26(5) . ?
C1YA C2YA 1.42(4) . ?
C1YA N1YA 1.55(5) . ?
N5YA N4YA 1.18(2) . ?
C4YA C5YA 1.34(2) . ?
C4YA C3YA 1.365(18) . ?
C3YA C2YA 1.36(2) . ?
C7YA C2YA 1.37(2) . ?
C7YA C6YA 1.38(2) . ?
C6YA C5YA 1.44(3) . ?
C5YA N3YA 1.383(19) . ?
N3YA N4YA 1.393(18) . ?
O1 C1 1.236(4) . ?
O2 C6 1.225(4) . ?
O12 C28 1.225(4) . ?
O5 C25 1.218(4) . ?
O4 C19 1.232(4) . ?
O6 C31 1.222(4) . ?
O11 C34 1.218(4) . ?
O7 C10 1.216(4) . ?
O3 C14 1.219(5) . ?
N12 C31 1.365(4) . ?
N12 C35 1.448(4) . ?
N12 C33 1.454(4) . ?
N10 C25 1.364(4) . ?
N10 C29 1.452(4) . ?
N10 C27 1.460(3) . ?
O10 C21 1.227(4) . ?
N11 C31 1.368(4) . ?
N11 C29 1.448(4) . ?
N11 C32 1.449(4) . ?
N2 C1 1.378(5) . ?
N2 C2 1.439(4) . ?
N2 C4 1.448(4) . ?
N8 C19 1.364(4) . ?
N8 C22 1.454(4) . ?
N8 C23 1.459(4) . ?
N13 C10 1.364(4) . ?
N13 C36 1.449(4) . ?
N13 C3 1.451(4) . ?
N1 C1 1.364(4) . ?
N1 C3 1.455(4) . ?
N1 C35 1.463(4) . ?
N21 C28 1.372(4) . ?
N21 C24 1.446(4) . ?
N21 C26 1.452(4) . ?
O9 C16 1.226(5) . ?
N22 C28 1.363(4) . ?
N22 C30 1.437(4) . ?
N22 C27 1.441(4) . ?
O8 C11 1.218(5) . ?
N5 C14 1.366(5) . ?
N5 C9 1.454(4) . ?
N5 C13 1.463(4) . ?
N4 C6 1.377(4) . ?
N4 C9 1.442(5) . ?
N4 C8 1.450(5) . ?
N20 C21 1.356(5) . ?
N20 C22 1.449(4) . ?
N20 C24 1.456(4) . ?
N16 C11 1.362(5) . ?
N16 C12 1.441(5) . ?
N16 C8 1.450(4) . ?
N24 C34 1.374(4) . ?
N24 C36 1.440(4) . ?
N24 C33 1.444(4) . ?
N3 C6 1.375(5) . ?
N3 C7 1.453(4) . ?
N3 C4 1.458(4) . ?
C21 N19 1.380(4) . ?
N23 C34 1.365(4) . ?
N23 C30 1.449(4) . ?
N23 C32 1.450(4) . ?
N7 C19 1.352(5) . ?
N7 C20 1.464(4) . ?
N7 C17 1.466(4) . ?
N6 C14 1.381(4) . ?
N6 C17 1.436(5) . ?
N6 C15 1.438(5) . ?
N19 C20 1.438(4) . ?
N19 C18 1.440(5) . ?
N9 C25 1.375(4) . ?
N9 C23 1.439(4) . ?
N9 C26 1.439(4) . ?
N18 C16 1.370(5) . ?
N18 C18 1.447(4) . ?
N18 C15 1.450(5) . ?
N14 C10 1.364(5) . ?
N14 C2 1.442(4) . ?
N14 C5 1.460(4) . ?
N15 C11 1.368(5) . ?
N15 C5 1.426(5) . ?
N15 C7 1.441(4) . ?
C3 C2 1.562(5) . ?
C26 C27 1.548(4) . ?
C16 N17 1.365(5) . ?
N17 C13 1.439(5) . ?
N17 C12 1.440(5) . ?
C32 C33 1.557(4) . ?
C8 C7 1.543(5) . ?
C20 C22 1.566(5) . ?
C15 C13 1.562(5) . ?
C2X C7X 1.380(4) . ?
C2X C3X 1.411(4) . ?
C2X C1X 1.477(4) . ?
C4X C3X 1.380(4) . ?
C4X C5X 1.397(5) . ?
C6X C7X 1.383(4) . ?
C6X C5X 1.399(5) . ?
C5X N3X 1.383(4) . ?
N1X C1X 1.327(4) . ?
N2X C1X 1.310(4) . ?

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
O19W O19A O1B 142.7(14) . . ?
O1C O1B O19A 93(2) . . ?
N1Y C1Y N2Y 122(2) . . ?
N1Y C1Y C2Y 128(2) . . ?
N2Y C1Y C2Y 109(2) . . ?
C13Y C8Y C9Y 117.4(8) . . ?
C13Y C8Y N5Y 129.9(8) . . ?
C9Y C8Y N5Y 111.8(8) . . ?
C10Y C9Y C8Y 121.4(8) . . ?
C13Y C12Y C11Y 121.9(8) . . ?
C8Y C13Y C12Y 119.9(7) . . ?
C9Y C10Y C11Y 121.2(9) . . ?
N7Y C14Y N6Y 123.3(12) . . ?
N7Y C14Y C11Y 121.4(11) . . ?
N6Y C14Y C11Y 115.3(11) . . ?
C10Y C11Y C12Y 117.0(8) . . ?
C10Y C11Y C14Y 122.7(8) . . ?
C12Y C11Y C14Y 120.3(8) . . ?
N4Y N5Y C8Y 123.7(8) . . ?
N4Y N3Y C5Y 118.6(6) . . ?
N5Y N4Y N3Y 123.2(8) . . ?
C5Y C4Y C3Y 117.9(8) . . ?
C4Y C3Y C2Y 121.7(9) . . ?
C6Y C7Y C2Y 120.7(9) . . ?
C7Y C2Y C3Y 118.1(9) . . ?
C7Y C2Y C1Y 127.3(14) . . ?
C3Y C2Y C1Y 114.6(14) . . ?
C5Y C6Y C7Y 119.9(8) . . ?
C6Y C5Y C4Y 121.7(7) . . ?
C6Y C5Y N3Y 118.1(7) . . ?
C4Y C5Y N3Y 120.2(8) . . ?
N6YA C14A N7YA 111(3) . . ?
N6YA C14A C11A 134(4) . . ?
N7YA C14A C11A 115(3) . . ?
C13A C8YA C9YA 131(2) . . ?
C13A C8YA N5YA 125(2) . . ?
C9YA C8YA N5YA 104(2) . . ?
C8YA C9YA C10A 105(3) . . ?
C11A C10A C9YA 119(3) . . ?
C12A C11A C10A 131(3) . . ?
C12A C11A C14A 121(3) . . ?
C10A C11A C14A 108(3) . . ?
C11A C12A C13A 109(3) . . ?
C8YA C13A C12A 121(3) . . ?
N2YA C1YA C2YA 140(3) . . ?
N2YA C1YA N1YA 111(3) . . ?
C2YA C1YA N1YA 107(3) . . ?
N4YA N5YA C8YA 111.3(19) . . ?
C5YA C4YA C3YA 121.9(15) . . ?
C2YA C3YA C4YA 120.4(17) . . ?
C2YA C7YA C6YA 120.5(17) . . ?
C3YA C2YA C7YA 120.0(16) . . ?
C3YA C2YA C1YA 130(2) . . ?
C7YA C2YA C1YA 110(2) . . ?
C7YA C6YA C5YA 118.4(16) . . ?
C4YA C5YA N3YA 117.9(15) . . ?
C4YA C5YA C6YA 118.6(14) . . ?
N3YA C5YA C6YA 123.3(18) . . ?
C5YA N3YA N4YA 118.8(14) . . ?
N5YA N4YA N3YA 112.3(17) . . ?
C31 N12 C35 122.6(3) . . ?
C31 N12 C33 112.7(3) . . ?
C35 N12 C33 123.7(3) . . ?
C25 N10 C29 123.1(2) . . ?
C25 N10 C27 112.3(2) . . ?
C29 N10 C27 121.8(3) . . ?
C31 N11 C29 122.1(3) . . ?
C31 N11 C32 112.4(3) . . ?
C29 N11 C32 124.5(3) . . ?
C1 N2 C2 112.8(3) . . ?
C1 N2 C4 121.8(3) . . ?
C2 N2 C4 124.7(3) . . ?
C19 N8 C22 112.3(3) . . ?
C19 N8 C23 122.2(3) . . ?
C22 N8 C23 124.6(3) . . ?
C10 N13 C36 122.4(3) . . ?
C10 N13 C3 112.6(3) . . ?
C36 N13 C3 124.4(3) . . ?
C1 N1 C3 112.4(3) . . ?
C1 N1 C35 122.8(3) . . ?
C3 N1 C35 124.7(3) . . ?
C28 N21 C24 122.3(2) . . ?
C28 N21 C26 111.3(2) . . ?
C24 N21 C26 119.5(2) . . ?
C28 N22 C30 123.4(3) . . ?
C28 N22 C27 112.9(3) . . ?
C30 N22 C27 123.2(3) . . ?
C14 N5 C9 121.3(3) . . ?
C14 N5 C13 112.3(3) . . ?
C9 N5 C13 123.9(3) . . ?
C6 N4 C9 123.3(3) . . ?
C6 N4 C8 111.7(3) . . ?
C9 N4 C8 122.2(3) . . ?
C21 N20 C22 112.9(3) . . ?
C21 N20 C24 122.0(3) . . ?
C22 N20 C24 123.8(3) . . ?
C11 N16 C12 122.9(3) . . ?
C11 N16 C8 113.0(3) . . ?
C12 N16 C8 121.4(3) . . ?
O1 C1 N1 125.5(3) . . ?
O1 C1 N2 126.3(3) . . ?
N1 C1 N2 108.2(3) . . ?
C34 N24 C36 123.1(3) . . ?
C34 N24 C33 112.5(3) . . ?
C36 N24 C33 123.8(3) . . ?
C6 N3 C7 112.2(3) . . ?
C6 N3 C4 123.4(3) . . ?
C7 N3 C4 120.6(3) . . ?
O10 C21 N20 127.1(3) . . ?
O10 C21 N19 124.2(3) . . ?
N20 C21 N19 108.6(3) . . ?
C34 N23 C30 122.7(3) . . ?
C34 N23 C32 113.4(2) . . ?
C30 N23 C32 123.5(3) . . ?
C19 N7 C20 112.1(3) . . ?
C19 N7 C17 122.7(3) . . ?
C20 N7 C17 123.9(3) . . ?
C14 N6 C17 122.6(3) . . ?
C14 N6 C15 112.2(3) . . ?
C17 N6 C15 125.1(3) . . ?
N11 C29 N10 114.0(2) . . ?
C21 N19 C20 111.9(3) . . ?
C21 N19 C18 122.1(3) . . ?
C20 N19 C18 125.9(3) . . ?
C25 N9 C23 123.6(3) . . ?
C25 N9 C26 112.4(3) . . ?
C23 N9 C26 121.7(3) . . ?
O11 C34 N23 126.8(3) . . ?
O11 C34 N24 125.4(3) . . ?
N23 C34 N24 107.8(3) . . ?
C16 N18 C18 122.0(3) . . ?
C16 N18 C15 112.6(3) . . ?
C18 N18 C15 123.1(3) . . ?
C10 N14 C2 113.4(3) . . ?
C10 N14 C5 121.8(3) . . ?
C2 N14 C5 124.0(3) . . ?
O5 C25 N10 126.8(3) . . ?
O5 C25 N9 125.2(3) . . ?
N10 C25 N9 108.0(3) . . ?
C11 N15 C5 123.1(3) . . ?
C11 N15 C7 112.6(3) . . ?
C5 N15 C7 122.5(3) . . ?
O4 C19 N7 125.9(3) . . ?
O4 C19 N8 124.7(3) . . ?
N7 C19 N8 109.3(3) . . ?
O6 C31 N12 125.5(3) . . ?
O6 C31 N11 126.4(3) . . ?
N12 C31 N11 108.1(3) . . ?
N22 C30 N23 113.7(3) . . ?
N6 C17 N7 114.1(3) . . ?
O7 C10 N13 126.0(3) . . ?
O7 C10 N14 125.9(3) . . ?
N13 C10 N14 108.1(3) . . ?
O12 C28 N22 125.2(3) . . ?
O12 C28 N21 126.5(3) . . ?
N22 C28 N21 108.3(3) . . ?
N13 C3 N1 115.3(3) . . ?
N13 C3 C2 103.2(3) . . ?
N1 C3 C2 103.2(3) . . ?
N24 C36 N13 113.4(3) . . ?
N9 C26 N21 114.3(3) . . ?
N9 C26 C27 103.9(2) . . ?
N21 C26 C27 103.6(2) . . ?
O2 C6 N3 125.7(3) . . ?
O2 C6 N4 126.3(3) . . ?
N3 C6 N4 108.0(3) . . ?
O9 C16 N17 126.2(4) . . ?
O9 C16 N18 125.6(3) . . ?
N17 C16 N18 108.2(3) . . ?
C16 N17 C13 112.9(3) . . ?
C16 N17 C12 122.4(3) . . ?
C13 N17 C12 124.6(3) . . ?
N9 C23 N8 114.6(3) . . ?
N11 C32 N23 115.8(2) . . ?
N11 C32 C33 103.3(2) . . ?
N23 C32 C33 102.4(2) . . ?
N21 C24 N20 113.7(2) . . ?
N16 C8 N4 115.3(3) . . ?
N16 C8 C7 102.7(3) . . ?
N4 C8 C7 104.0(3) . . ?
O3 C14 N5 127.2(3) . . ?
O3 C14 N6 124.5(4) . . ?
N5 C14 N6 108.3(3) . . ?
N19 C20 N7 115.9(3) . . ?
N19 C20 C22 103.7(3) . . ?
N7 C20 C22 102.8(2) . . ?
N24 C33 N12 114.8(3) . . ?
N24 C33 C32 103.7(2) . . ?
N12 C33 C32 102.8(2) . . ?
O8 C11 N16 127.0(4) . . ?
O8 C11 N15 125.5(4) . . ?
N16 C11 N15 107.6(3) . . ?
N6 C15 N18 115.0(3) . . ?
N6 C15 C13 104.0(3) . . ?
N18 C15 C13 102.6(3) . . ?
N12 C35 N1 113.6(2) . . ?
N2 C2 N14 115.3(3) . . ?
N2 C2 C3 103.1(3) . . ?
N14 C2 C3 102.6(3) . . ?
N19 C18 N18 113.4(3) . . ?
N4 C9 N5 113.8(3) . . ?
N22 C27 N10 115.3(2) . . ?
N22 C27 C26 103.0(2) . . ?
N10 C27 C26 102.6(2) . . ?
N17 C13 N5 115.5(3) . . ?
N17 C13 C15 103.3(3) . . ?
N5 C13 C15 102.3(3) . . ?
N20 C22 N8 116.3(3) . . ?
N20 C22 C20 102.5(3) . . ?
N8 C22 C20 102.9(2) . . ?
N15 C5 N14 114.0(3) . . ?
N15 C7 N3 114.9(3) . . ?
N15 C7 C8 103.7(3) . . ?
N3 C7 C8 103.2(3) . . ?
N2 C4 N3 114.2(3) . . ?
N17 C12 N16 114.0(3) . . ?
C7X C2X C3X 118.0(3) . . ?
C7X C2X C1X 121.8(3) . . ?
C3X C2X C1X 120.2(3) . . ?
C3X C4X C5X 120.5(3) . . ?
C7X C6X C5X 120.6(3) . . ?
N3X C5X C4X 120.4(3) . . ?
N3X C5X C6X 121.2(3) . . ?
C4X C5X C6X 118.4(3) . . ?
C2X C7X C6X 121.5(3) . . ?
C4X C3X C2X 121.0(3) . . ?
N2X C1X N1X 119.9(3) . . ?
N2X C1X C2X 120.2(3) . . ?
N1X C1X C2X 119.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        71.53
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.861
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.123
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q6_dim_redinside
_database_code_depnum_ccdc_archive 'CCDC 1450575'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H70 Cl3 Mg N27 O27'
_chemical_formula_weight         1527.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.5280(14)
_cell_length_b                   15.3546(12)
_cell_length_c                   17.2965(16)
_cell_angle_alpha                107.352(8)
_cell_angle_beta                 100.180(9)
_cell_angle_gamma                95.791(8)
_cell_volume                     3083.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      61.56

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            16815
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.633
_diffrn_reflns_theta_max         61.652
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.836
_reflns_number_total             9348
_reflns_number_gt                6547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9348
_refine_ls_number_parameters     1000
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2382
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.83437(10) 0.90650(8) -0.63346(7) 0.0445(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58406(11) 0.69210(8) 0.10051(8) 0.0532(4) Uani 1 1 d . . . . .
Cl3 Cl 1.16223(11) 0.55350(9) -0.04796(8) 0.0541(4) Uani 1 1 d . . . . .
Mg1 Mg 0.87721(12) 0.88398(9) 0.11502(9) 0.0356(4) Uani 1 1 d . . . . .
O1W O 0.9951(3) 1.1200(2) -0.0567(2) 0.0408(8) Uani 1 1 d . . . . .
H1W1 H 0.931(5) 1.108(4) -0.089(4) 0.061 Uiso 1 1 d . U . . .
H2W1 H 1.004(5) 1.167(4) -0.015(4) 0.061 Uiso 1 1 d . U . . .
C1X C 0.6407(4) 0.7053(3) -0.3755(3) 0.0362(10) Uani 1 1 d . . . . .
C6X C 0.6123(4) 0.7871(3) -0.3284(3) 0.0391(11) Uani 1 1 d . . . . .
H6X H 0.5435 0.8034 -0.3470 0.047 Uiso 1 1 calc R U . . .
C5X C 0.6802(4) 0.8448(3) -0.2562(3) 0.0408(11) Uani 1 1 d . . . . .
H5X H 0.6579 0.8999 -0.2260 0.049 Uiso 1 1 calc R U . . .
C4X C 0.7824(4) 0.8231(3) -0.2265(3) 0.0394(11) Uani 1 1 d . . . . .
C2X C 0.7424(4) 0.6850(3) -0.3459(3) 0.0401(11) Uani 1 1 d . . . . .
H2X H 0.7644 0.6299 -0.3764 0.048 Uiso 1 1 calc R U . . .
C3X C 0.8119(4) 0.7416(3) -0.2746(3) 0.0423(11) Uani 1 1 d . . . . .
H3X H 0.8814 0.7257 -0.2571 0.051 Uiso 1 1 calc R U . . .
N2X N 0.6014(3) 0.5800(3) -0.5063(3) 0.0415(9) Uani 1 1 d D . . . .
H1N2 H 0.560(4) 0.547(3) -0.554(2) 0.050 Uiso 1 1 d D U . . .
H2N2 H 0.6709(19) 0.580(4) -0.503(3) 0.050 Uiso 1 1 d D U . . .
N3X N 0.8516(4) 0.8795(3) -0.1549(3) 0.0564(12) Uani 1 1 d D . . . .
H1N3 H 0.823(5) 0.928(3) -0.130(4) 0.068 Uiso 1 1 d D U . . .
H2N3 H 0.911(3) 0.864(4) -0.132(4) 0.068 Uiso 1 1 d D U . . .
N1X N 0.4609(4) 0.6518(3) -0.4655(3) 0.0413(9) Uani 1 1 d D . . . .
H1N1 H 0.411(3) 0.619(3) -0.509(2) 0.050 Uiso 1 1 d D U . . .
H2N1 H 0.439(4) 0.690(3) -0.424(2) 0.050 Uiso 1 1 d D U . . .
C7X C 0.5655(4) 0.6439(3) -0.4518(3) 0.0360(10) Uani 1 1 d . . . . .
O2W O 0.2149(3) 0.8223(3) -0.5164(3) 0.0527(9) Uani 1 1 d . . . . .
H1W2 H 0.194(6) 0.776(5) -0.567(5) 0.079 Uiso 1 1 d . U . . .
H2W2 H 0.276(6) 0.817(5) -0.501(5) 0.079 Uiso 1 1 d . U . . .
O3W O 0.7519(3) 0.8734(2) 0.1792(2) 0.0416(8) Uani 1 1 d . . . . .
H1W3 H 0.783(5) 0.882(4) 0.227(4) 0.062 Uiso 1 1 d . U . . .
H2W3 H 0.704(5) 0.834(5) 0.154(4) 0.062 Uiso 1 1 d . U . . .
O4W O 0.9216(3) 0.7690(2) 0.1463(2) 0.0439(9) Uani 1 1 d . . . . .
H1W4 H 0.949(6) 0.734(5) 0.130(4) 0.066 Uiso 1 1 d . U . . .
O7W O 1.2724(3) 0.7671(2) -0.0258(2) 0.0516(9) Uani 1 1 d D . . . .
H1W7 H 1.244(5) 0.811(3) -0.002(4) 0.077 Uiso 1 1 d D U . . .
H2W7 H 1.251(5) 0.720(3) -0.016(4) 0.077 Uiso 1 1 d D U . . .
O6W O 0.8851(4) 0.7136(3) 0.2786(2) 0.0549(10) Uani 1 1 d . . . . .
H1W6 H 0.873(6) 0.757(5) 0.306(5) 0.082 Uiso 1 1 d . U . . .
H2W6 H 0.859(6) 0.657(5) 0.281(4) 0.082 Uiso 1 1 d . U . . .
O5W O 0.8272(3) 0.9964(2) 0.0887(2) 0.0416(8) Uani 1 1 d . . . . .
H1W5 H 0.781(5) 0.992(4) 0.044(4) 0.062 Uiso 1 1 d . U . . .
H2W5 H 0.850(5) 1.056(5) 0.121(4) 0.062 Uiso 1 1 d . U . . .
O8W O 0.7745(4) 0.5533(3) -0.7033(3) 0.0577(10) Uani 1 1 d . . . . .
H1W8 H 0.718(6) 0.525(5) -0.755(5) 0.086 Uiso 1 1 d . U . . .
H2W8 H 0.744(6) 0.563(5) -0.668(5) 0.086 Uiso 1 1 d . U . . .
O9W O 0.3542(3) 0.4894(3) -0.1403(3) 0.0554(10) Uani 1 1 d . . . . .
H9W1 H 0.361(6) 0.432(5) -0.141(4) 0.083 Uiso 1 1 d . U . . .
H9W2 H 0.302(6) 0.505(5) -0.104(4) 0.083 Uiso 1 1 d . U . . .
O10W O 1.0255(3) 0.6224(2) 0.0923(2) 0.0558(9) Uani 1 1 d . . . . .
O12W O 0.1027(4) 0.6995(2) -0.6656(3) 0.0595(10) Uani 1 1 d . . . . .
H112 H 0.039(7) 0.699(5) -0.700(5) 0.089 Uiso 1 1 d . U . . .
H212 H 0.154(7) 0.702(5) -0.698(5) 0.089 Uiso 1 1 d . U . . .
O14W O 0.7276(4) 1.2753(3) -0.2610(3) 0.0650(12) Uani 1 1 d . . . . .
H114 H 0.674(7) 1.279(5) -0.305(5) 0.098 Uiso 1 1 d . U . . .
H214 H 0.720(7) 1.296(6) -0.217(5) 0.098 Uiso 1 1 d . U . . .
O13W O 0.4514(4) 0.7232(3) -0.6255(3) 0.0727(12) Uani 1 1 d D . . . .
H113 H 0.483(6) 0.765(4) -0.581(3) 0.109 Uiso 1 1 d D U . . .
O11W O 0.6025(4) 0.7618(4) 0.2910(3) 0.0884(14) Uani 1 1 d . . . . .
O15W O 1.3413(4) 0.6468(4) 0.1166(3) 0.0821(14) Uani 1 1 d D . . . .
H115 H 1.306(7) 0.648(7) 0.071(3) 0.123 Uiso 1 1 d D U . . .
H215 H 1.403(4) 0.663(6) 0.110(6) 0.123 Uiso 1 1 d D U . . .
O9 O 1.0282(3) 1.0212(2) -0.22249(19) 0.0375(7) Uani 1 1 d . . . . .
O2 O 0.8292(3) 0.5563(2) -0.51188(19) 0.0385(7) Uani 1 1 d . . . . .
O5 O 0.3395(3) 0.7585(2) -0.3550(2) 0.0401(8) Uani 1 1 d . . . . .
O12 O 0.7692(3) 0.80993(19) 0.00481(18) 0.0365(7) Uani 1 1 d . . . . .
O6 O 0.4561(3) 0.5581(2) -0.3240(2) 0.0412(8) Uani 1 1 d . . . . .
O1 O 0.6993(3) 0.4621(2) -0.3975(2) 0.0411(8) Uani 1 1 d . . . . .
O4 O 0.4581(3) 0.8602(2) -0.46974(19) 0.0400(7) Uani 1 1 d . . . . .
O3 O 0.7042(3) 0.7543(2) -0.5368(2) 0.0410(8) Uani 1 1 d . . . . .
O10 O 0.7847(3) 1.0980(2) -0.1482(2) 0.0409(8) Uani 1 1 d . . . . .
N7 N 0.6103(3) 0.9770(2) -0.4194(2) 0.0357(9) Uani 1 1 d . . . . .
O7 O 0.9932(3) 0.7268(2) -0.0772(2) 0.0416(8) Uani 1 1 d . . . . .
O11 O 0.6646(3) 1.0058(2) -0.03847(19) 0.0398(8) Uani 1 1 d . . . . .
N19 N 0.7402(3) 1.0691(2) -0.2906(2) 0.0346(8) Uani 1 1 d . . . . .
N13 N 0.8603(3) 0.5964(2) -0.1233(2) 0.0355(9) Uani 1 1 d . . . . .
N17 N 1.0125(3) 0.9148(2) -0.3512(2) 0.0330(8) Uani 1 1 d . . . . .
N24 N 0.7040(3) 0.6588(2) -0.0764(2) 0.0358(9) Uani 1 1 d . . . . .
N2 N 0.8763(3) 0.4977(2) -0.3199(2) 0.0368(9) Uani 1 1 d . . . . .
N23 N 0.5896(3) 0.7600(2) -0.0665(2) 0.0343(8) Uani 1 1 d . . . . .
N14 N 0.9912(3) 0.6045(2) -0.1928(2) 0.0364(9) Uani 1 1 d . . . . .
O8 O 1.1179(3) 0.8249(2) -0.18866(19) 0.0419(8) Uani 1 1 d . . . . .
N1 N 0.7386(3) 0.4979(2) -0.2544(2) 0.0366(9) Uani 1 1 d . . . . .
N12 N 0.5826(3) 0.5612(2) -0.2080(2) 0.0360(9) Uani 1 1 d . . . . .
N15 N 1.0887(3) 0.6743(2) -0.2741(2) 0.0367(9) Uani 1 1 d . . . . .
N8 N 0.4777(3) 0.9818(2) -0.3481(2) 0.0373(9) Uani 1 1 d . . . . .
N20 N 0.6068(3) 1.0769(2) -0.2213(2) 0.0368(9) Uani 1 1 d . . . . .
N11 N 0.4645(3) 0.6595(2) -0.1936(2) 0.0361(9) Uani 1 1 d . . . . .
C25 C 0.9514(4) 0.6508(3) -0.1257(3) 0.0343(10) Uani 1 1 d . . . . .
N5 N 0.8882(3) 0.8105(2) -0.4757(2) 0.0364(9) Uani 1 1 d . . . . .
N9 N 0.3882(3) 0.9077(2) -0.2648(2) 0.0371(9) Uani 1 1 d . . . . .
N6 N 0.7669(3) 0.9076(2) -0.4562(2) 0.0342(8) Uani 1 1 d . . . . .
N18 N 0.8999(3) 1.0167(2) -0.3375(2) 0.0350(8) Uani 1 1 d . . . . .
N16 N 1.0939(3) 0.7848(2) -0.3315(2) 0.0378(9) Uani 1 1 d . . . . .
N22 N 0.5115(3) 0.8927(2) -0.0843(2) 0.0360(9) Uani 1 1 d . . . . .
C31 C 0.7182(4) 1.0828(3) -0.2129(3) 0.0351(10) Uani 1 1 d . . . . .
C11 C 0.4977(4) 0.5899(3) -0.2502(3) 0.0366(11) Uani 1 1 d . . . . .
C6 C 0.6693(4) 0.9427(3) -0.4838(3) 0.0372(10) Uani 1 1 d . . . . .
H6A H 0.6907 0.9933 -0.5054 0.045 Uiso 1 1 calc R U . . .
H6B H 0.6196 0.8927 -0.5301 0.045 Uiso 1 1 calc R U . . .
N10 N 0.3854(3) 0.7921(2) -0.2124(2) 0.0358(9) Uani 1 1 d . . . . .
N21 N 0.5146(3) 1.0082(2) -0.1366(2) 0.0364(9) Uani 1 1 d . . . . .
N4 N 0.9712(3) 0.6792(2) -0.4583(2) 0.0363(9) Uani 1 1 d . . . . .
C27 C 1.1001(4) 0.7675(3) -0.2578(3) 0.0347(10) Uani 1 1 d . . . . .
N3 N 0.9724(3) 0.5650(2) -0.4040(2) 0.0378(9) Uani 1 1 d . . . . .
C35 C 0.6943(4) 0.7486(3) -0.0419(3) 0.0330(10) Uani 1 1 d . . . . .
C3 C 0.9138(4) 0.5963(3) -0.4627(3) 0.0351(10) Uani 1 1 d . . . . .
C29 C 0.9843(4) 0.9876(3) -0.2961(3) 0.0336(10) Uani 1 1 d . . . . .
C19 C 0.6439(4) 1.0646(3) -0.3527(3) 0.0352(10) Uani 1 1 d . . . . .
H19 H 0.6511 1.1178 -0.3746 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5570(4) 1.0925(3) -0.1505(3) 0.0371(10) Uani 1 1 d . . . . .
H32A H 0.4961 1.1276 -0.1581 0.044 Uiso 1 1 calc R U . . .
H32B H 0.6123 1.1312 -0.1004 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7786(4) 0.8172(3) -0.4939(3) 0.0373(11) Uani 1 1 d . . . . .
C1 C 0.7642(4) 0.4836(3) -0.3309(3) 0.0393(11) Uani 1 1 d . . . . .
C12 C 0.6263(4) 0.4782(3) -0.2461(3) 0.0366(10) Uani 1 1 d . . . . .
H12A H 0.6233 0.4368 -0.2120 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5791 0.4451 -0.3017 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4064(4) 0.9542(3) -0.1765(3) 0.0383(11) Uani 1 1 d . . . . .
H21 H 0.3474 0.9917 -0.1629 0.046 Uiso 1 1 calc R U . . .
C13 C 0.8344(4) 0.5085(3) -0.1898(3) 0.0354(10) Uani 1 1 d . . . . .
H13 H 0.8318 0.4552 -0.1678 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5982(4) 0.6015(3) -0.1190(3) 0.0367(10) Uani 1 1 d . . . . .
H24 H 0.5803 0.5535 -0.0929 0.044 Uiso 1 1 calc R U . . .
C17 C 0.9556(4) 0.8998(3) -0.4361(3) 0.0347(10) Uani 1 1 d . . . . .
H17 H 1.0072 0.9136 -0.4705 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3648(4) 0.6964(3) -0.2129(3) 0.0380(11) Uani 1 1 d . . . . .
H10A H 0.3198 0.6932 -0.1719 0.046 Uiso 1 1 calc R U . . .
H10B H 0.3218 0.6572 -0.2683 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5108(4) 0.9311(3) -0.4176(3) 0.0371(10) Uani 1 1 d . . . . .
C23 C 0.5176(4) 0.6715(3) -0.1091(3) 0.0363(10) Uani 1 1 d . . . . .
H23 H 0.4635 0.6585 -0.0762 0.044 Uiso 1 1 calc R U . . .
C36 C 0.8024(4) 0.6218(3) -0.0568(3) 0.0362(10) Uani 1 1 d . . . . .
H36A H 0.7829 0.5664 -0.0409 0.043 Uiso 1 1 calc R U . . .
H36B H 0.8527 0.6683 -0.0081 0.043 Uiso 1 1 calc R U . . .
C4 C 0.9324(4) 0.7293(3) -0.5149(3) 0.0402(11) Uani 1 1 d . . . . .
H4A H 0.9942 0.7482 -0.5381 0.048 Uiso 1 1 calc R U . . .
H4B H 0.8748 0.6871 -0.5617 0.048 Uiso 1 1 calc R U . . .
C20 C 0.5498(4) 1.0685(3) -0.3038(3) 0.0369(10) Uani 1 1 d . . . . .
H20 H 0.5113 1.1224 -0.3042 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3762(4) 0.9540(3) -0.3272(3) 0.0371(10) Uani 1 1 d . . . . .
H8A H 0.3253 0.9120 -0.3783 0.044 Uiso 1 1 calc R U . . .
H8B H 0.3421 1.0095 -0.3069 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5738(4) 0.9715(3) -0.0822(3) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.9307(4) 0.4808(3) -0.3887(3) 0.0374(10) Uani 1 1 d . . . . .
H2A H 0.8783 0.4398 -0.4394 0.045 Uiso 1 1 calc R U . . .
H2B H 0.9927 0.4479 -0.3776 0.045 Uiso 1 1 calc R U . . .
C14 C 0.9316(4) 0.5126(3) -0.2355(3) 0.0380(10) Uani 1 1 d . . . . .
H14 H 0.9782 0.4644 -0.2314 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3696(4) 0.8133(3) -0.2852(3) 0.0343(10) Uani 1 1 d . . . . .
C15 C 1.0769(4) 0.6235(3) -0.3612(3) 0.0378(10) Uani 1 1 d . . . . .
H15 H 1.1395 0.5889 -0.3705 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8505(4) 1.0950(3) -0.2992(3) 0.0388(11) Uani 1 1 d . . . . .
H30A H 0.8969 1.1296 -0.2436 0.047 Uiso 1 1 calc R U . . .
H30B H 0.8487 1.1369 -0.3331 0.047 Uiso 1 1 calc R U . . .
C28 C 1.1123(4) 0.8788(3) -0.3345(3) 0.0367(10) Uani 1 1 d . . . . .
H28A H 1.1583 0.9196 -0.2808 0.044 Uiso 1 1 calc R U . . .
H28B H 1.1535 0.8798 -0.3782 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4032(4) 0.8734(3) -0.1393(3) 0.0343(10) Uani 1 1 d . . . . .
H22 H 0.3428 0.8727 -0.1085 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5459(4) 0.8412(3) -0.0280(3) 0.0381(11) Uani 1 1 d . . . . .
H34A H 0.6026 0.8824 0.0200 0.046 Uiso 1 1 calc R U . . .
H34B H 0.4820 0.8226 -0.0066 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0959(4) 0.6346(3) -0.2070(3) 0.0377(10) Uani 1 1 d . . . . .
H26A H 1.1355 0.5812 -0.2200 0.045 Uiso 1 1 calc R U . . .
H26B H 1.1398 0.6813 -0.1553 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0785(4) 0.7028(3) -0.4017(3) 0.0349(10) Uani 1 1 d . . . . .
H16 H 1.1395 0.7032 -0.4318 0.042 Uiso 1 1 calc R U . . .
C18 C 0.8721(4) 0.9669(3) -0.4257(3) 0.0364(10) Uani 1 1 d . . . . .
H18 H 0.8807 1.0099 -0.4585 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1W 2.033(4) 2_775 ?
Mg1 O5W 2.041(3) . ?
Mg1 O9 2.058(3) 2_775 ?
Mg1 O12 2.060(3) . ?
Mg1 O4W 2.092(3) . ?
Mg1 O3W 2.097(4) . ?
O1W Mg1 2.033(4) 2_775 ?
C1X C2X 1.388(7) . ?
C1X C6X 1.397(7) . ?
C1X C7X 1.469(7) . ?
C6X C5X 1.371(7) . ?
C5X C4X 1.403(7) . ?
C4X N3X 1.366(7) . ?
C4X C3X 1.405(7) . ?
C2X C3X 1.365(7) . ?
N2X C7X 1.319(6) . ?
N1X C7X 1.314(6) . ?
O9 C29 1.222(5) . ?
O9 Mg1 2.058(3) 2_775 ?
O2 C3 1.210(5) . ?
O5 C9 1.216(5) . ?
O12 C35 1.233(5) . ?
O6 C11 1.218(5) . ?
O1 C1 1.219(6) . ?
O4 C7 1.221(5) . ?
O3 C5 1.223(6) . ?
O10 C31 1.215(5) . ?
N7 C7 1.378(6) . ?
N7 C6 1.444(6) . ?
N7 C19 1.452(6) . ?
O7 C25 1.215(5) . ?
O11 C33 1.217(6) . ?
N19 C31 1.378(6) . ?
N19 C30 1.445(6) . ?
N19 C19 1.448(6) . ?
N13 C25 1.360(6) . ?
N13 C36 1.443(6) . ?
N13 C13 1.450(5) . ?
N17 C29 1.358(6) . ?
N17 C28 1.435(6) . ?
N17 C17 1.453(6) . ?
N24 C35 1.357(6) . ?
N24 C36 1.437(6) . ?
N24 C24 1.452(6) . ?
N2 C1 1.369(6) . ?
N2 C14 1.440(6) . ?
N2 C2 1.444(6) . ?
N23 C35 1.351(6) . ?
N23 C34 1.438(6) . ?
N23 C23 1.458(6) . ?
N14 C25 1.372(6) . ?
N14 C26 1.434(6) . ?
N14 C14 1.438(6) . ?
O8 C27 1.223(5) . ?
N1 C1 1.375(6) . ?
N1 C13 1.447(6) . ?
N1 C12 1.450(6) . ?
N12 C11 1.368(6) . ?
N12 C24 1.446(6) . ?
N12 C12 1.458(6) . ?
N15 C27 1.362(6) . ?
N15 C15 1.448(6) . ?
N15 C26 1.457(6) . ?
N8 C7 1.380(6) . ?
N8 C8 1.440(6) . ?
N8 C20 1.442(6) . ?
N20 C31 1.369(6) . ?
N20 C20 1.439(6) . ?
N20 C32 1.440(6) . ?
N11 C11 1.372(6) . ?
N11 C23 1.443(6) . ?
N11 C10 1.450(6) . ?
N5 C5 1.375(6) . ?
N5 C17 1.437(6) . ?
N5 C4 1.445(6) . ?
N9 C9 1.371(6) . ?
N9 C21 1.444(6) . ?
N9 C8 1.455(6) . ?
N6 C5 1.382(6) . ?
N6 C18 1.439(6) . ?
N6 C6 1.447(6) . ?
N18 C29 1.359(6) . ?
N18 C30 1.445(6) . ?
N18 C18 1.448(6) . ?
N16 C27 1.368(6) . ?
N16 C16 1.432(6) . ?
N16 C28 1.456(5) . ?
N22 C33 1.359(6) . ?
N22 C22 1.459(6) . ?
N22 C34 1.463(6) . ?
N10 C9 1.377(6) . ?
N10 C22 1.452(6) . ?
N10 C10 1.464(5) . ?
N21 C33 1.380(6) . ?
N21 C21 1.451(6) . ?
N21 C32 1.451(6) . ?
N4 C3 1.372(6) . ?
N4 C16 1.457(6) . ?
N4 C4 1.464(6) . ?
N3 C3 1.378(6) . ?
N3 C15 1.447(6) . ?
N3 C2 1.459(6) . ?
C19 C20 1.563(7) . ?
C21 C22 1.559(6) . ?
C13 C14 1.571(7) . ?
C24 C23 1.540(6) . ?
C17 C18 1.536(6) . ?
C15 C16 1.576(6) . ?

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
O1W Mg1 O5W 95.59(15) 2_775 . ?
O1W Mg1 O9 91.89(15) 2_775 2_775 ?
O5W Mg1 O9 85.18(14) . 2_775 ?
O1W Mg1 O12 91.07(15) 2_775 . ?
O5W Mg1 O12 84.23(13) . . ?
O9 Mg1 O12 169.23(13) 2_775 . ?
O1W Mg1 O4W 87.79(15) 2_775 . ?
O5W Mg1 O4W 176.60(17) . . ?
O9 Mg1 O4W 94.36(14) 2_775 . ?
O12 Mg1 O4W 96.10(13) . . ?
O1W Mg1 O3W 172.62(15) 2_775 . ?
O5W Mg1 O3W 91.79(15) . . ?
O9 Mg1 O3W 88.57(15) 2_775 . ?
O12 Mg1 O3W 89.82(15) . . ?
O4W Mg1 O3W 84.82(15) . . ?
C2X C1X C6X 116.6(4) . . ?
C2X C1X C7X 122.2(4) . . ?
C6X C1X C7X 121.2(4) . . ?
C5X C6X C1X 122.3(5) . . ?
C6X C5X C4X 120.6(4) . . ?
N3X C4X C5X 121.7(4) . . ?
N3X C4X C3X 121.1(5) . . ?
C5X C4X C3X 117.2(4) . . ?
C3X C2X C1X 122.2(4) . . ?
C2X C3X C4X 121.1(4) . . ?
N1X C7X N2X 119.5(4) . . ?
N1X C7X C1X 119.7(4) . . ?
N2X C7X C1X 120.8(4) . . ?
C29 O9 Mg1 158.6(3) . 2_775 ?
C35 O12 Mg1 156.4(3) . . ?
C7 N7 C6 122.8(4) . . ?
C7 N7 C19 112.2(4) . . ?
C6 N7 C19 124.9(4) . . ?
C31 N19 C30 120.2(4) . . ?
C31 N19 C19 112.8(4) . . ?
C30 N19 C19 122.4(4) . . ?
C25 N13 C36 122.5(4) . . ?
C25 N13 C13 112.9(4) . . ?
C36 N13 C13 124.4(4) . . ?
C29 N17 C28 123.6(4) . . ?
C29 N17 C17 112.3(3) . . ?
C28 N17 C17 120.5(4) . . ?
C35 N24 C36 123.3(4) . . ?
C35 N24 C24 111.9(4) . . ?
C36 N24 C24 123.4(3) . . ?
C1 N2 C14 112.6(4) . . ?
C1 N2 C2 122.5(4) . . ?
C14 N2 C2 123.8(4) . . ?
C35 N23 C34 123.2(4) . . ?
C35 N23 C23 111.5(3) . . ?
C34 N23 C23 120.9(4) . . ?
C25 N14 C26 123.3(4) . . ?
C25 N14 C14 113.1(4) . . ?
C26 N14 C14 122.0(4) . . ?
C1 N1 C13 112.2(4) . . ?
C1 N1 C12 121.6(4) . . ?
C13 N1 C12 124.1(4) . . ?
C11 N12 C24 112.4(4) . . ?
C11 N12 C12 122.4(4) . . ?
C24 N12 C12 122.2(3) . . ?
C27 N15 C15 113.1(4) . . ?
C27 N15 C26 120.8(4) . . ?
C15 N15 C26 125.9(4) . . ?
C7 N8 C8 122.8(4) . . ?
C7 N8 C20 113.0(4) . . ?
C8 N8 C20 124.0(4) . . ?
C31 N20 C20 113.2(4) . . ?
C31 N20 C32 121.4(4) . . ?
C20 N20 C32 124.7(4) . . ?
C11 N11 C23 112.5(4) . . ?
C11 N11 C10 123.2(4) . . ?
C23 N11 C10 121.6(4) . . ?
O7 C25 N13 127.1(4) . . ?
O7 C25 N14 124.7(4) . . ?
N13 C25 N14 108.2(4) . . ?
C5 N5 C17 111.8(3) . . ?
C5 N5 C4 123.0(4) . . ?
C17 N5 C4 122.3(4) . . ?
C9 N9 C21 112.7(4) . . ?
C9 N9 C8 122.3(4) . . ?
C21 N9 C8 124.5(4) . . ?
C5 N6 C18 110.9(4) . . ?
C5 N6 C6 120.5(4) . . ?
C18 N6 C6 120.7(4) . . ?
C29 N18 C30 123.7(4) . . ?
C29 N18 C18 112.8(4) . . ?
C30 N18 C18 123.2(4) . . ?
C27 N16 C16 113.4(3) . . ?
C27 N16 C28 121.5(4) . . ?
C16 N16 C28 124.8(4) . . ?
C33 N22 C22 113.0(3) . . ?
C33 N22 C34 122.1(4) . . ?
C22 N22 C34 124.4(4) . . ?
O10 C31 N20 125.6(4) . . ?
O10 C31 N19 126.9(4) . . ?
N20 C31 N19 107.5(4) . . ?
O6 C11 N12 126.7(4) . . ?
O6 C11 N11 125.6(4) . . ?
N12 C11 N11 107.6(4) . . ?
N7 C6 N6 113.6(4) . . ?
C9 N10 C22 112.7(3) . . ?
C9 N10 C10 121.2(4) . . ?
C22 N10 C10 125.0(4) . . ?
C33 N21 C21 112.6(4) . . ?
C33 N21 C32 122.9(4) . . ?
C21 N21 C32 124.5(4) . . ?
C3 N4 C16 112.9(3) . . ?
C3 N4 C4 121.5(4) . . ?
C16 N4 C4 125.0(4) . . ?
O8 C27 N15 125.2(4) . . ?
O8 C27 N16 126.7(4) . . ?
N15 C27 N16 108.0(4) . . ?
C3 N3 C15 113.1(4) . . ?
C3 N3 C2 122.0(4) . . ?
C15 N3 C2 125.0(4) . . ?
O12 C35 N23 125.4(4) . . ?
O12 C35 N24 125.3(4) . . ?
N23 C35 N24 109.3(4) . . ?
O2 C3 N4 125.6(4) . . ?
O2 C3 N3 126.4(4) . . ?
N4 C3 N3 107.9(4) . . ?
O9 C29 N17 125.7(4) . . ?
O9 C29 N18 126.3(4) . . ?
N17 C29 N18 108.0(4) . . ?
N19 C19 N7 115.1(3) . . ?
N19 C19 C20 102.8(3) . . ?
N7 C19 C20 103.6(3) . . ?
N20 C32 N21 113.8(4) . . ?
O3 C5 N5 126.0(4) . . ?
O3 C5 N6 125.8(4) . . ?
N5 C5 N6 108.1(4) . . ?
O1 C1 N2 125.1(5) . . ?
O1 C1 N1 126.5(5) . . ?
N2 C1 N1 108.3(4) . . ?
N1 C12 N12 113.0(3) . . ?
N9 C21 N21 116.1(4) . . ?
N9 C21 C22 103.7(3) . . ?
N21 C21 C22 103.3(3) . . ?
N1 C13 N13 115.8(3) . . ?
N1 C13 C14 102.8(3) . . ?
N13 C13 C14 102.8(3) . . ?
N12 C24 N24 115.7(4) . . ?
N12 C24 C23 103.4(3) . . ?
N24 C24 C23 103.2(3) . . ?
N5 C17 N17 114.1(3) . . ?
N5 C17 C18 103.8(4) . . ?
N17 C17 C18 103.2(3) . . ?
N11 C10 N10 113.3(4) . . ?
O4 C7 N7 126.5(4) . . ?
O4 C7 N8 125.4(4) . . ?
N7 C7 N8 107.9(4) . . ?
N11 C23 N23 114.4(4) . . ?
N11 C23 C24 103.4(4) . . ?
N23 C23 C24 103.3(3) . . ?
N24 C36 N13 114.7(4) . . ?
N5 C4 N4 113.4(4) . . ?
N20 C20 N8 115.2(4) . . ?
N20 C20 C19 103.3(4) . . ?
N8 C20 C19 103.1(3) . . ?
N8 C8 N9 114.4(4) . . ?
O11 C33 N22 126.4(4) . . ?
O11 C33 N21 125.4(4) . . ?
N22 C33 N21 108.1(4) . . ?
N2 C2 N3 113.5(3) . . ?
N14 C14 N2 114.4(4) . . ?
N14 C14 C13 102.8(3) . . ?
N2 C14 C13 103.3(4) . . ?
O5 C9 N9 125.8(4) . . ?
O5 C9 N10 126.4(4) . . ?
N9 C9 N10 107.8(4) . . ?
N3 C15 N15 116.9(4) . . ?
N3 C15 C16 103.1(3) . . ?
N15 C15 C16 102.5(3) . . ?
N19 C30 N18 113.2(4) . . ?
N17 C28 N16 113.4(4) . . ?
N10 C22 N22 114.9(4) . . ?
N10 C22 C21 102.7(3) . . ?
N22 C22 C21 102.9(3) . . ?
N23 C34 N22 113.3(4) . . ?
N14 C26 N15 113.7(4) . . ?
N16 C16 N4 115.7(4) . . ?
N16 C16 C15 102.9(3) . . ?
N4 C16 C15 102.6(3) . . ?
N6 C18 N18 115.7(4) . . ?
N6 C18 C17 104.2(3) . . ?
N18 C18 C17 103.1(3) . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_q6_dim_ca
_database_code_depnum_ccdc_archive 'CCDC 1450576'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H92 Ca2 Cl5.50 N54 O77'
_chemical_formula_weight         3461.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.8539(3)
_cell_length_b                   19.7194(3)
_cell_length_c                   26.8892(5)
_cell_angle_alpha                98.389(2)
_cell_angle_beta                 94.251(2)
_cell_angle_gamma                109.497(2)
_cell_volume                     7771.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    24667
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      71.92

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3543
_exptl_absorpt_coefficient_mu    2.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.29
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55356
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         72.12
_reflns_number_total             29924
_reflns_number_gt                24928
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.1752P)²+15.2972P] 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         29924
_refine_ls_number_parameters     2177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.3010
_refine_ls_wR_factor_gt          0.2879
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.037
_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
Ca1 Ca 0.14236(5) 0.47002(4) 0.42354(3) 0.02526(18) Uani 1 1 d . . .
Ca2 Ca -0.16070(6) -0.02818(4) -0.09465(3) 0.0316(2) Uani 1 1 d . . .
C3X C 0.2550(3) 0.2406(2) -0.01395(16) 0.0261(8) Uani 1 1 d . . .
H3X H 0.2702 0.1979 -0.0219 0.031 Uiso 1 1 calc R . .
C2X C 0.1739(3) 0.2351(2) 0.00509(15) 0.0256(8) Uani 1 1 d . . .
N1X N 0.1148(3) 0.1691(2) 0.01161(19) 0.0453(10) Uani 1 1 d . . .
H1X1 H 0.1277 0.1290 0.0037 0.054 Uiso 1 1 calc R . .
H1X2 H 0.0640 0.1667 0.0237 0.054 Uiso 1 1 calc R . .
C1X C 0.1545(3) 0.2995(2) 0.01686(16) 0.0272(8) Uani 1 1 d . . .
H1X H 0.1001 0.2975 0.0303 0.033 Uiso 1 1 calc R . .
O1W O 0.1035(2) 0.45889(17) 0.50769(13) 0.0398(7) Uani 1 1 d . . .
O4W O 0.0121(2) 0.49910(17) 0.39973(15) 0.0407(8) Uani 1 1 d . . .
C3Y C 0.2607(3) 0.7496(2) 0.51677(16) 0.0251(8) Uani 1 1 d . . .
H3Y H 0.2792 0.7124 0.5276 0.030 Uiso 1 1 calc R . .
O6W O -0.0335(2) -0.06421(17) -0.10205(15) 0.0437(8) Uani 1 1 d . . .
C4Y C 0.3216(3) 0.8201(2) 0.52318(16) 0.0248(8) Uani 1 1 d . . .
H4Y H 0.3813 0.8309 0.5390 0.030 Uiso 1 1 calc R . .
C7X C 0.3551(2) 0.4416(2) -0.01818(15) 0.0234(7) Uani 1 1 d . . .
C5Y C 0.2977(2) 0.87593(19) 0.50695(14) 0.0207(7) Uani 1 1 d . . .
C6X C 0.2129(3) 0.3655(2) 0.00930(15) 0.0247(7) Uani 1 1 d . . .
H6X H 0.1980 0.4083 0.0175 0.030 Uiso 1 1 calc R . .
C4X C 0.3134(2) 0.3070(2) -0.02139(14) 0.0230(7) Uani 1 1 d . . .
H4X H 0.3681 0.3091 -0.0344 0.028 Uiso 1 1 calc R . .
C5X C 0.2936(2) 0.37082(19) -0.01017(14) 0.0213(7) Uani 1 1 d . . .
C6Y C 0.2091(3) 0.8585(2) 0.48377(16) 0.0246(8) Uani 1 1 d . . .
H6Y H 0.1911 0.8956 0.4723 0.030 Uiso 1 1 calc R . .
C1Y C 0.1477(3) 0.7881(2) 0.47734(16) 0.0269(8) Uani 1 1 d . . .
H1Y H 0.0883 0.7774 0.4611 0.032 Uiso 1 1 calc R . .
O7W O -0.1523(3) -0.0349(2) -0.18691(14) 0.0562(11) Uani 1 1 d . . .
O2W O 0.2538(3) 0.4160(2) 0.4356(3) 0.089(2) Uani 1 1 d . . .
C2Y C 0.1710(3) 0.7325(2) 0.49420(16) 0.0255(8) Uani 1 1 d . . .
O3W O 0.1454(4) 0.4136(2) 0.3391(2) 0.0846(18) Uani 1 1 d . . .
O5W O -0.0928(3) 0.0220(4) -0.00906(17) 0.097(2) Uani 1 1 d . . .
O8W O -0.2720(3) 0.0176(2) -0.1211(2) 0.0680(13) Uani 1 1 d . . .
N2X N 0.3520(2) 0.50263(17) 0.00724(14) 0.0280(7) Uani 1 1 d . . .
H2X1 H 0.3890 0.5450 0.0025 0.034 Uiso 1 1 calc R . .
H2X2 H 0.3129 0.5012 0.0290 0.034 Uiso 1 1 calc R . .
N3X N 0.4135(2) 0.44373(18) -0.05084(14) 0.0292(7) Uani 1 1 d . . .
H3X1 H 0.4505 0.4861 -0.0556 0.035 Uiso 1 1 calc R . .
H3X2 H 0.4156 0.4028 -0.0679 0.035 Uiso 1 1 calc R . .
N2Y N 0.3504(2) 0.99613(17) 0.48528(14) 0.0273(7) Uani 1 1 d . . .
H2Y1 H 0.3890 1.0412 0.4897 0.033 Uiso 1 1 calc R . .
H2Y2 H 0.3037 0.9812 0.4614 0.033 Uiso 1 1 calc R . .
N3Y N 0.4318(2) 0.97332(18) 0.54988(15) 0.0319(8) Uani 1 1 d . . .
H3Y1 H 0.4705 1.0184 0.5544 0.038 Uiso 1 1 calc R . .
H3Y2 H 0.4396 0.9431 0.5693 0.038 Uiso 1 1 calc R . .
C7Y C 0.3623(2) 0.95127(19) 0.51424(15) 0.0231(7) Uani 1 1 d . . .
N1Y N 0.1095(3) 0.6621(2) 0.48881(16) 0.0368(8) Uani 1 1 d . . .
H1Y1 H 0.0539 0.6516 0.4744 0.044 Uiso 1 1 calc R . .
H1Y2 H 0.1260 0.6279 0.4998 0.044 Uiso 1 1 calc R . .
Cl1 Cl -0.10887(11) 0.08211(9) -0.25542(6) 0.0735(6) Uani 1 1 d . . .
Cl2 Cl 0.17467(14) 0.14254(13) -0.30510(6) 0.0788(6) Uani 1 1 d . . .
Cl3 Cl -0.22836(15) 0.25814(12) -0.19414(7) 0.0540(7) Uani 0.724(7) 1 d P A 1
O32W O -0.1642(7) 0.4273(4) -0.1923(4) 0.106(4) Uani 0.724(7) 1 d P A 1
Cl3A Cl -0.1776(7) 0.3585(12) -0.1805(4) 0.161(9) Uani 0.276(7) 1 d P A 2
Cl4 Cl 0.1089(3) 0.24547(19) 0.29979(13) 0.0342(15) Uani 0.354(10) 1 d P B 1
O39W O 0.2974(9) 0.2928(18) 0.3812(8) 0.141(14) Uani 0.354(10) 1 d P B 1
O41W O 0.3090(5) 1.2412(5) 0.4469(7) 0.141(7) Uani 0.646(10) 1 d P B 2
Cl4A Cl 0.0784(13) 0.2538(6) 0.2871(7) 0.362(11) Uani 0.646(10) 1 d P B 2
O39A O 0.2740(13) 0.3058(6) 0.3624(9) 0.186(11) Uani 0.646(10) 1 d P B 2
O9W O 0.0501(2) 0.33069(19) -0.23899(13) 0.0440(8) Uani 1 1 d . . .
Cl5 Cl 0.4306(2) 0.47047(19) 0.5095(3) 0.107(2) Uani 0.50 1 d P C -1
O59W O 0.2997(9) 0.4075(9) 0.5684(7) 0.147(8) Uani 0.50 1 d P D -1
O11W O -0.1769(4) 0.1026(2) 0.0822(3) 0.0918(19) Uani 1 1 d . . .
O12W O 0.2966(4) 0.4668(3) 0.29226(18) 0.094(2) Uani 1 1 d . . .
O13W O 0.0120(4) 0.4646(3) -0.2118(2) 0.0826(16) Uani 1 1 d . . .
O14W O -0.2283(3) 0.6126(3) 0.2680(2) 0.0772(15) Uani 1 1 d . . .
O15W O 0.1566(5) 0.7752(4) 0.7849(2) 0.101(2) Uani 1 1 d . . .
Cl6 Cl 0.6845(5) 0.2599(4) 0.1660(3) 0.129(2) Uani 0.50 1 d P E 1
O61W O 0.695(2) 0.3800(12) 0.2105(11) 0.39(2) Uani 0.794(16) 1 d P F 1
O40W O -0.1969(9) 0.4273(6) 0.2954(4) 0.136(5) Uani 0.794(16) 1 d P F 1
Cl6A Cl 0.6335(12) 0.209(2) 0.1768(12) 0.67(4) Uani 0.50 1 d P G 2
O61A O 0.6590(16) 0.3729(13) 0.2609(10) 0.065(8) Uiso 0.206(16) 1 d P F 2
O17W O -0.0267(6) -0.0993(4) -0.2274(2) 0.109(2) Uani 1 1 d . . .
O18W O 0.3189(6) 0.5905(3) 0.2497(3) 0.109(2) Uani 1 1 d . . .
O19W O -0.0074(6) 0.6703(4) 0.7617(3) 0.111(2) Uani 1 1 d . . .
O20W O 0.1397(6) 0.5698(4) -0.1508(3) 0.108(2) Uani 1 1 d . . .
O23W O 0.0047(7) 0.5415(3) -0.2853(3) 0.126(3) Uani 1 1 d . . .
O24W O -0.3086(5) 0.5151(4) 0.1770(3) 0.104(2) Uani 1 1 d . . .
O25W O -0.1996(4) 0.5504(3) 0.3594(4) 0.145(4) Uani 1 1 d . . .
O26W O 0.2636(6) -0.0094(5) -0.2178(3) 0.084(3) Uiso 0.716(16) 1 d P H 1
O26A O 0.2127(18) -0.0083(14) -0.2591(10) 0.100(9) Uiso 0.284(16) 1 d P . 2
O22W O 0.2726(4) 1.1211(4) 0.5488(3) 0.074(3) Uani 0.685(11) 1 d P I 1
O27W O 0.3347(6) 1.1043(3) 0.6440(4) 0.077(3) Uani 0.685(11) 1 d P I 1
O35W O 0.5056(6) 1.1548(6) 0.6963(4) 0.097(4) Uani 0.685(11) 1 d P I 1
O55W O 0.5370(13) 1.2144(11) 0.7917(7) 0.085(6) Uiso 0.315(11) 1 d P I 2
O27A O 0.2827(15) 1.1077(9) 0.6037(12) 0.107(9) Uani 0.315(11) 1 d P I 2
O35A O 0.4490(18) 1.1549(16) 0.6689(10) 0.112(8) Uani 0.315(11) 1 d P I 2
O29W O 0.1259(6) 0.9841(4) 0.7117(3) 0.130(3) Uani 1 1 d . . .
O30W O -0.3308(6) 0.6999(5) 0.2848(3) 0.129(3) Uani 1 1 d . . .
O28W O 0.2098(6) 1.0994(3) 0.4119(4) 0.131(3) Uani 1 1 d . . .
O33W O -0.2685(6) 0.0897(4) -0.2036(3) 0.116(2) Uani 1 1 d . . .
O31W O 0.2985(6) 0.6654(3) 0.0987(4) 0.151(4) Uani 1 1 d . . .
O34W O -0.1361(6) 0.0959(5) 0.1771(3) 0.131(3) Uani 1 1 d . . .
O36W O -0.4166(7) 0.6475(7) 0.3618(4) 0.124(5) Uani 0.745(18) 1 d P . .
O36A O -0.3816(11) 0.6192(10) 0.3837(7) 0.056(6) Uani 0.255(18) 1 d P . .
O38W O 0.4702(7) 0.8392(5) 0.7584(3) 0.163(5) Uani 1 1 d . . .
O42W O 0.2819(4) 1.2568(5) 0.5398(7) 0.231(8) Uani 1 1 d . . .
O44W O 0.4520(8) 0.3670(7) 0.3263(5) 0.084(4) Uiso 0.481(10) 1 d P J 1
O37W O 0.4258(7) 0.2424(5) 0.2582(4) 0.070(3) Uiso 0.519(10) 1 d P J 2
O44A O 0.5347(10) 0.3884(8) 0.2897(6) 0.110(5) Uiso 0.519(10) 1 d P J 2
O45W O 0.4780(9) 0.4958(8) 0.3077(5) 0.103(4) Uiso 0.519(10) 1 d P J 2
O46W O -0.2443(8) -0.1586(6) -0.2620(4) 0.050(4) Uani 0.334(14) 1 d P K 1
O46A O -0.3247(13) -0.1169(7) -0.2551(6) 0.185(9) Uani 0.666(14) 1 d P K 2
O47W O 0.273(2) 0.7009(18) -0.0683(13) 0.047(9) Uiso 0.122(13) 1 d P L 1
O21W O 0.2582(5) 0.5745(4) -0.0712(3) 0.095(2) Uiso 0.878(13) 1 d P L 2
O47A O 0.2863(6) 0.7151(11) -0.0119(11) 0.289(14) Uani 0.878(13) 1 d P L 2
O62W O 0.2983(11) 0.801(3) 0.0182(14) 0.60(4) Uani 0.878(13) 1 d P L 2
O48W O 0.6421(8) 0.9603(6) 0.6639(6) 0.163(7) Uani 0.724(11) 1 d P M 1
O49W O 0.5263(13) 1.0347(6) 0.7044(7) 0.247(13) Uani 0.724(11) 1 d P M 1
O57W O 0.7385(13) 0.9356(7) 0.6784(6) 0.061(5) Uani 0.276(11) 1 d P M 2
O48A O 0.6105(15) 0.9799(12) 0.7267(8) 0.085(7) Uani 0.276(11) 1 d P M 2
O50W O -0.4731(9) 0.0095(7) -0.0944(5) 0.080(4) Uiso 0.468(11) 1 d P N 1
O43W O 0.4271(6) 0.9678(6) 0.7807(5) 0.072(3) Uani 0.468(11) 1 d P N 1
O60W O -0.5223(12) -0.0251(10) -0.0283(7) 0.140(6) Uiso 0.532(11) 1 d P . 2
O50A O -0.3881(14) 0.0653(14) -0.0727(9) 0.196(11) Uani 0.532(11) 1 d P N 2
O50B O -0.4913(13) 0.0608(13) -0.1395(9) 0.204(13) Uani 0.532(11) 1 d P N 2
O51W O -0.0727(18) -0.0471(11) -0.3174(8) 0.370(16) Uani 1 1 d . . .
O52W O -0.4599(11) 0.4787(16) 0.2195(7) 0.243(16) Uani 0.770(19) 1 d P O 1
O53W O 0.5033(14) 0.3568(10) -0.2091(5) 0.248(13) Uani 0.770(19) 1 d P O 1
O52A O -0.439(4) 0.4411(17) 0.224(2) 0.111(17) Uani 0.230(19) 1 d P O 2
O58W O -0.4647(16) 0.5693(17) 0.1911(11) 0.088(11) Uani 0.230(19) 1 d P O 2
O54W O -0.3199(12) 0.1374(9) 0.0771(7) 0.284(11) Uani 1 1 d . . .
O24 O 0.16322(18) 0.59022(14) 0.58356(11) 0.0244(5) Uani 1 1 d . . .
O18 O 0.44483(19) 0.89938(15) 0.63288(12) 0.0313(6) Uani 1 1 d . . .
O19 O 0.26423(17) 0.55954(14) 0.48154(11) 0.0252(6) Uani 1 1 d . . .
O21 O -0.01122(18) 0.62898(14) 0.37037(11) 0.0278(6) Uani 1 1 d . . .
O17 O 0.24649(19) 0.95920(14) 0.60577(11) 0.0282(6) Uani 1 1 d . . .
O20 O 0.18794(17) 0.56545(14) 0.37557(11) 0.0252(6) Uani 1 1 d . . .
O14 O 0.42773(18) 0.88654(14) 0.41950(12) 0.0285(6) Uani 1 1 d . . .
O22 O -0.0983(2) 0.67498(14) 0.46848(12) 0.0302(6) Uani 1 1 d . . .
O23 O -0.03076(18) 0.64755(14) 0.58440(11) 0.0266(6) Uani 1 1 d . . .
O13 O 0.54360(19) 0.86278(14) 0.53303(13) 0.0324(7) Uani 1 1 d . . .
O15 O 0.22989(19) 0.95370(14) 0.39266(12) 0.0294(6) Uani 1 1 d . . .
O16 O 0.13374(19) 0.99728(14) 0.49207(12) 0.0305(6) Uani 1 1 d . . .
N46 N 0.0845(2) 0.73779(16) 0.63850(13) 0.0245(7) Uani 1 1 d . . .
N37 N 0.3869(2) 0.63088(17) 0.53961(13) 0.0241(6) Uani 1 1 d . . .
N29 N 0.1964(2) 0.83838(17) 0.34521(14) 0.0259(7) Uani 1 1 d . . .
N33 N 0.0948(2) 0.89174(16) 0.60107(14) 0.0249(7) Uani 1 1 d . . .
N34 N 0.1950(2) 0.86055(17) 0.64625(13) 0.0256(7) Uani 1 1 d . . .
N28 N 0.3245(2) 0.79837(17) 0.35766(13) 0.0246(7) Uani 1 1 d . . .
N44 N -0.0789(2) 0.78736(17) 0.51607(14) 0.0267(7) Uani 1 1 d . . .
N38 N 0.4009(2) 0.62460(16) 0.45782(13) 0.0234(6) Uani 1 1 d . . .
N43 N -0.0771(2) 0.77809(18) 0.43301(14) 0.0270(7) Uani 1 1 d . . .
N26 N 0.5027(2) 0.75179(17) 0.47820(14) 0.0265(7) Uani 1 1 d . . .
N35 N 0.3217(2) 0.81941(17) 0.66029(13) 0.0264(7) Uani 1 1 d . . .
N41 N 0.1006(2) 0.71008(17) 0.33605(13) 0.0245(7) Uani 1 1 d . . .
N39 N 0.3364(2) 0.63888(16) 0.37778(13) 0.0229(6) Uani 1 1 d . . .
N48 N 0.3134(2) 0.65477(17) 0.61244(13) 0.0252(7) Uani 1 1 d . . .
C69 C 0.0087(2) 0.71165(19) 0.60395(15) 0.0227(7) Uani 1 1 d . . .
N47 N 0.2110(2) 0.69560(17) 0.64396(13) 0.0259(7) Uani 1 1 d . . .
N25 N 0.5021(2) 0.75241(18) 0.56052(15) 0.0298(7) Uani 1 1 d . . .
N45 N -0.0158(2) 0.76938(17) 0.59515(14) 0.0261(7) Uani 1 1 d . . .
N32 N 0.0216(2) 0.91463(17) 0.52604(14) 0.0278(7) Uani 1 1 d . . .
N42 N -0.0140(2) 0.74238(18) 0.35937(14) 0.0263(7) Uani 1 1 d . . .
N31 N 0.0102(2) 0.90896(18) 0.44249(14) 0.0286(7) Uani 1 1 d . . .
N27 N 0.4275(2) 0.76817(17) 0.40100(14) 0.0259(7) Uani 1 1 d . . .
C62 C 0.3781(3) 0.59750(19) 0.40401(16) 0.0248(8) Uani 1 1 d . . .
H62A H 0.4337 0.5981 0.3893 0.030 Uiso 1 1 calc R . .
H62B H 0.3366 0.5460 0.3983 0.030 Uiso 1 1 calc R . .
C61 C 0.3425(2) 0.60092(19) 0.49189(15) 0.0221(7) Uani 1 1 d . . .
N40 N 0.2285(2) 0.66990(16) 0.34058(13) 0.0237(6) Uani 1 1 d . . .
C67 C -0.0863(2) 0.7403(2) 0.47252(16) 0.0258(8) Uani 1 1 d . . .
C63 C 0.2454(2) 0.61989(19) 0.36596(14) 0.0214(7) Uani 1 1 d . . .
N30 N 0.0844(2) 0.87091(18) 0.37320(14) 0.0269(7) Uani 1 1 d . . .
C39 C 0.3968(2) 0.82437(19) 0.39543(16) 0.0231(7) Uani 1 1 d . . .
N36 N 0.4269(2) 0.77858(19) 0.63227(14) 0.0292(7) Uani 1 1 d . . .
C68 C -0.0965(2) 0.7623(2) 0.56354(17) 0.0269(8) Uani 1 1 d . . .
H68A H -0.1289 0.7907 0.5822 0.032 Uiso 1 1 calc R . .
H68B H -0.1364 0.7103 0.5562 0.032 Uiso 1 1 calc R . .
C65 C 0.0222(3) 0.6881(2) 0.35699(15) 0.0251(8) Uani 1 1 d . . .
C44 C 0.0588(3) 0.9407(2) 0.57805(17) 0.0290(8) Uani 1 1 d . . .
H44A H 0.0113 0.9488 0.5975 0.035 Uiso 1 1 calc R . .
H44B H 0.1077 0.9885 0.5810 0.035 Uiso 1 1 calc R . .
C64 C 0.1409(3) 0.6586(2) 0.31439(15) 0.0251(8) Uani 1 1 d . . .
H64A H 0.1002 0.6083 0.3152 0.030 Uiso 1 1 calc R . .
H64B H 0.1466 0.6627 0.2785 0.030 Uiso 1 1 calc R . .
C45 C 0.1851(3) 0.90926(19) 0.61644(15) 0.0235(7) Uani 1 1 d . . .
C46 C 0.2800(3) 0.8723(2) 0.67680(16) 0.0281(8) Uani 1 1 d . . .
H46A H 0.3224 0.9219 0.6758 0.034 Uiso 1 1 calc R . .
H46B H 0.2693 0.8706 0.7125 0.034 Uiso 1 1 calc R . .
C48 C 0.5116(3) 0.7805(2) 0.61376(18) 0.0323(9) Uani 1 1 d . . .
H48A H 0.5541 0.8317 0.6208 0.039 Uiso 1 1 calc R . .
H48B H 0.5384 0.7517 0.6328 0.039 Uiso 1 1 calc R . .
C49 C 0.4807(2) 0.6761(2) 0.53944(16) 0.0261(8) Uani 1 1 d . . .
H49 H 0.5236 0.6553 0.5551 0.031 Uiso 1 1 calc R . .
C70 C 0.1243(3) 0.6905(2) 0.66008(16) 0.0272(8) Uani 1 1 d . . .
H70A H 0.1318 0.7036 0.6975 0.033 Uiso 1 1 calc R . .
H70B H 0.0824 0.6393 0.6502 0.033 Uiso 1 1 calc R . .
C66 C -0.0947(3) 0.7405(2) 0.38104(16) 0.0275(8) Uani 1 1 d . . .
H66A H -0.1333 0.6888 0.3794 0.033 Uiso 1 1 calc R . .
H66B H -0.1286 0.7631 0.3605 0.033 Uiso 1 1 calc R . .
C71 C 0.2236(3) 0.64186(19) 0.61058(15) 0.0227(7) Uani 1 1 d . . .
C37 C 0.5188(2) 0.7958(2) 0.52424(17) 0.0269(8) Uani 1 1 d . . .
C42 C 0.0398(3) 0.9200(2) 0.39336(17) 0.0295(8) Uani 1 1 d . . .
H42A H -0.0134 0.9135 0.3689 0.035 Uiso 1 1 calc R . .
H42B H 0.0816 0.9710 0.3966 0.035 Uiso 1 1 calc R . .
C40 C 0.2872(3) 0.8462(2) 0.33488(17) 0.0280(8) Uani 1 1 d . . .
H40A H 0.3269 0.8975 0.3475 0.034 Uiso 1 1 calc R . .
H40B H 0.2870 0.8360 0.2977 0.034 Uiso 1 1 calc R . .
C54 C 0.0381(3) 0.8031(2) 0.33729(16) 0.0267(8) Uani 1 1 d . . .
H54 H 0.0011 0.8111 0.3085 0.032 Uiso 1 1 calc R . .
C43 C 0.0633(3) 0.9452(2) 0.48738(17) 0.0270(8) Uani 1 1 d . . .
C59 C 0.2951(3) 0.7466(2) 0.67219(15) 0.0258(8) Uani 1 1 d . . .
H59 H 0.2956 0.7477 0.7095 0.031 Uiso 1 1 calc R . .
C53 C 0.1159(3) 0.7795(2) 0.31901(16) 0.0254(8) Uani 1 1 d . . .
H53 H 0.1143 0.7739 0.2813 0.030 Uiso 1 1 calc R . .
C72 C 0.3503(3) 0.6058(2) 0.58427(16) 0.0248(8) Uani 1 1 d . . .
H72A H 0.3024 0.5571 0.5737 0.030 Uiso 1 1 calc R . .
H72B H 0.3987 0.5999 0.6068 0.030 Uiso 1 1 calc R . .
C51 C 0.3865(2) 0.70547(19) 0.36064(15) 0.0232(7) Uani 1 1 d . . .
H51 H 0.4310 0.6979 0.3379 0.028 Uiso 1 1 calc R . .
C47 C 0.4019(3) 0.8383(2) 0.64107(15) 0.0269(8) Uani 1 1 d . . .
C56 C -0.0677(3) 0.8604(2) 0.50787(17) 0.0276(8) Uani 1 1 d . . .
H56 H -0.1163 0.8771 0.5208 0.033 Uiso 1 1 calc R . .
C38 C 0.5127(2) 0.7801(2) 0.43106(17) 0.0261(8) Uani 1 1 d . . .
H38A H 0.5474 0.8333 0.4391 0.031 Uiso 1 1 calc R . .
H38B H 0.5481 0.7565 0.4106 0.031 Uiso 1 1 calc R . .
C60 C 0.3670(3) 0.7170(2) 0.65121(15) 0.0258(8) Uani 1 1 d . . .
H60 H 0.3999 0.7019 0.6782 0.031 Uiso 1 1 calc R . .
C50 C 0.4875(2) 0.6762(2) 0.48213(16) 0.0255(8) Uani 1 1 d . . .
H50 H 0.5383 0.6608 0.4712 0.031 Uiso 1 1 calc R . .
C58 C 0.1096(3) 0.81558(19) 0.65848(15) 0.0240(7) Uani 1 1 d . . .
H58 H 0.1059 0.8250 0.6957 0.029 Uiso 1 1 calc R . .
C57 C 0.0396(2) 0.83731(19) 0.62754(16) 0.0244(8) Uani 1 1 d . . .
H57 H 0.0032 0.8579 0.6500 0.029 Uiso 1 1 calc R . .
C55 C -0.0726(3) 0.8528(2) 0.44939(17) 0.0283(8) Uani 1 1 d . . .
H55 H -0.1271 0.8612 0.4343 0.034 Uiso 1 1 calc R . .
C41 C 0.1756(3) 0.8935(2) 0.37232(16) 0.0255(8) Uani 1 1 d . . .
C52 C 0.3111(3) 0.72484(19) 0.33227(15) 0.0242(7) Uani 1 1 d . . .
H52 H 0.3169 0.7227 0.2953 0.029 Uiso 1 1 calc R . .
O3 O 0.45255(19) 0.44097(15) 0.08579(12) 0.0293(6) Uani 1 1 d . . .
O10 O 0.1402(2) 0.04468(15) -0.07746(12) 0.0327(6) Uani 1 1 d . . .
O2 O 0.2582(2) 0.51516(15) 0.09222(12) 0.0331(7) Uani 1 1 d . . .
O6 O 0.2076(2) 0.39095(15) -0.11690(12) 0.0323(6) Uani 1 1 d . . .
O12 O -0.0848(2) 0.18268(15) 0.01310(12) 0.0315(6) Uani 1 1 d . . .
O5 O 0.40578(19) 0.32341(16) -0.12593(12) 0.0320(6) Uani 1 1 d . . .
O1 O 0.1266(2) 0.48952(15) -0.01815(13) 0.0337(7) Uani 1 1 d . . .
O8 O 0.22820(19) 0.14982(15) 0.13563(11) 0.0300(6) Uani 1 1 d . . .
O4 O 0.53241(19) 0.35102(16) -0.01557(12) 0.0328(6) Uani 1 1 d . . .
O11 O -0.0540(2) 0.08759(15) -0.09719(12) 0.0321(6) Uani 1 1 d . . .
O7 O 0.0307(2) 0.20565(15) 0.12326(12) 0.0314(6) Uani 1 1 d . . .
O9 O 0.27495(19) 0.07410(15) 0.03815(12) 0.0316(6) Uani 1 1 d . . .
N23 N 0.0459(2) 0.14942(17) -0.14757(13) 0.0265(7) Uani 1 1 d . . .
N6 N 0.4642(2) 0.33965(18) 0.11514(14) 0.0276(7) Uani 1 1 d . . .
N24 N -0.0494(2) 0.19911(19) -0.11591(14) 0.0282(7) Uani 1 1 d . . .
N22 N 0.1716(2) 0.10640(18) -0.14418(14) 0.0288(7) Uani 1 1 d . . .
N11 N 0.1496(2) 0.26852(17) -0.15491(13) 0.0259(7) Uani 1 1 d . . .
N4 N 0.2407(2) 0.43250(18) 0.14672(14) 0.0301(7) Uani 1 1 d . . .
N20 N 0.3778(2) 0.11638(18) -0.01666(14) 0.0289(7) Uani 1 1 d . . .
N14 N -0.0643(2) 0.30384(19) 0.04207(14) 0.0306(7) Uani 1 1 d . . .
N12 N 0.0572(2) 0.31995(18) -0.11966(13) 0.0273(7) Uani 1 1 d . . .
N17 N 0.2805(2) 0.27321(18) 0.16761(13) 0.0273(7) Uani 1 1 d . . .
N13 N -0.0837(2) 0.26342(18) -0.04097(14) 0.0293(7) Uani 1 1 d . . .
N15 N 0.0282(2) 0.32136(18) 0.12163(14) 0.0295(7) Uani 1 1 d . . .
N10 N 0.2761(2) 0.22486(18) -0.15634(14) 0.0294(7) Uani 1 1 d . . .
N16 N 0.1504(2) 0.31080(18) 0.16062(13) 0.0278(7) Uani 1 1 d . . .
N1 N 0.0032(3) 0.38662(18) -0.05322(15) 0.0322(8) Uani 1 1 d . . .
N9 N 0.3927(2) 0.2058(2) -0.11789(15) 0.0319(8) Uani 1 1 d . . .
N5 N 0.3671(2) 0.38927(17) 0.14562(13) 0.0261(7) Uani 1 1 d . . .
N3 N 0.1184(2) 0.44254(18) 0.10791(14) 0.0300(7) Uani 1 1 d . . .
C31 C 0.3492(3) 0.1126(2) 0.03028(17) 0.0281(8) Uani 1 1 d . . .
C5 C 0.4302(2) 0.3948(2) 0.11256(15) 0.0238(7) Uani 1 1 d . . .
C36 C -0.1188(3) 0.2093(2) -0.08718(17) 0.0323(9) Uani 1 1 d . . .
H36A H -0.1544 0.1619 -0.0783 0.039 Uiso 1 1 calc R . .
H36B H -0.1601 0.2245 -0.1087 0.039 Uiso 1 1 calc R . .
N18 N 0.3765(2) 0.22344(19) 0.13758(14) 0.0287(7) Uani 1 1 d . . .
C10 C 0.2269(3) 0.2652(2) -0.17931(16) 0.0294(8) Uani 1 1 d . . .
H10A H 0.2687 0.3157 -0.1783 0.035 Uiso 1 1 calc R . .
H10B H 0.2062 0.2420 -0.2154 0.035 Uiso 1 1 calc R . .
C19 C 0.4961(3) 0.1984(2) 0.04394(18) 0.0303(9) Uani 1 1 d . . .
H19 H 0.5523 0.1927 0.0591 0.036 Uiso 1 1 calc R . .
C2 C 0.0645(3) 0.4729(2) 0.07830(18) 0.0336(9) Uani 1 1 d . . .
H2A H 0.0169 0.4804 0.0979 0.040 Uiso 1 1 calc R . .
H2B H 0.1035 0.5214 0.0726 0.040 Uiso 1 1 calc R . .
N2 N 0.0224(2) 0.4270(2) 0.02978(15) 0.0327(8) Uani 1 1 d . . .
N19 N 0.4177(2) 0.15852(19) 0.06618(15) 0.0301(7) Uani 1 1 d . . .
C4 C 0.3359(3) 0.4492(2) 0.16247(16) 0.0295(8) Uani 1 1 d . . .
H4A H 0.3478 0.4619 0.1999 0.035 Uiso 1 1 calc R . .
H4B H 0.3711 0.4926 0.1489 0.035 Uiso 1 1 calc R . .
C25 C -0.0784(3) 0.2437(2) 0.00530(16) 0.0285(8) Uani 1 1 d . . .
C1 C 0.0587(3) 0.4392(2) -0.01446(17) 0.0301(8) Uani 1 1 d . . .
C33 C 0.1936(3) 0.0794(2) -0.10371(16) 0.0280(8) Uani 1 1 d . . .
C12 C 0.0253(3) 0.3796(2) -0.10486(18) 0.0336(9) Uani 1 1 d . . .
H12A H -0.0291 0.3728 -0.1285 0.040 Uiso 1 1 calc R . .
H12B H 0.0723 0.4259 -0.1085 0.040 Uiso 1 1 calc R . .
N7 N 0.5083(2) 0.27477(18) 0.04374(14) 0.0293(7) Uani 1 1 d . . .
N21 N 0.2852(2) 0.09565(18) -0.09670(14) 0.0286(7) Uani 1 1 d . . .
C11 C 0.1447(3) 0.3328(2) -0.12909(15) 0.0258(8) Uani 1 1 d . . .
C29 C 0.2889(3) 0.2101(2) 0.14563(15) 0.0256(8) Uani 1 1 d . . .
C28 C 0.2003(3) 0.2759(2) 0.18856(16) 0.0301(8) Uani 1 1 d . . .
H28A H 0.2177 0.3026 0.2240 0.036 Uiso 1 1 calc R . .
H28B H 0.1604 0.2253 0.1893 0.036 Uiso 1 1 calc R . .
C9 C 0.3623(3) 0.2579(2) -0.13251(16) 0.0275(8) Uani 1 1 d . . .
N8 N 0.4870(2) 0.2254(2) -0.03803(15) 0.0323(8) Uani 1 1 d . . .
C26 C -0.0621(3) 0.3001(2) 0.09525(17) 0.0308(9) Uani 1 1 d . . .
H26A H -0.0966 0.2494 0.0989 0.037 Uiso 1 1 calc R . .
H26B H -0.0924 0.3323 0.1115 0.037 Uiso 1 1 calc R . .
C27 C 0.0666(3) 0.2725(2) 0.13381(15) 0.0266(8) Uani 1 1 d . . .
C8 C 0.4832(3) 0.2227(3) -0.09208(18) 0.0353(9) Uani 1 1 d . . .
H8A H 0.5077 0.1854 -0.1067 0.042 Uiso 1 1 calc R . .
H8B H 0.5223 0.2707 -0.0985 0.042 Uiso 1 1 calc R . .
C3 C 0.2098(3) 0.4679(2) 0.11379(16) 0.0289(8) Uani 1 1 d . . .
C35 C -0.0223(3) 0.1402(2) -0.11799(15) 0.0258(8) Uani 1 1 d . . .
C32 C 0.3290(3) 0.0644(2) -0.06187(18) 0.0320(9) Uani 1 1 d . . .
H32A H 0.2829 0.0225 -0.0519 0.038 Uiso 1 1 calc R . .
H32B H 0.3715 0.0455 -0.0794 0.038 Uiso 1 1 calc R . .
C34 C 0.0794(3) 0.0920(2) -0.16535(17) 0.0301(8) Uani 1 1 d . . .
H34A H 0.0756 0.0853 -0.2028 0.036 Uiso 1 1 calc R . .
H34B H 0.0402 0.0457 -0.1566 0.036 Uiso 1 1 calc R . .
C13 C -0.0773(3) 0.3391(2) -0.03727(18) 0.0321(9) Uani 1 1 d . . .
H13 H -0.1332 0.3432 -0.0543 0.039 Uiso 1 1 calc R . .
C22 C 0.2497(3) 0.1454(2) -0.16665(16) 0.0290(8) Uani 1 1 d . . .
H22 H 0.2438 0.1258 -0.2037 0.035 Uiso 1 1 calc R . .
C6 C 0.5375(3) 0.3321(2) 0.08843(17) 0.0300(8) Uani 1 1 d . . .
H6A H 0.5807 0.3217 0.1119 0.036 Uiso 1 1 calc R . .
H6B H 0.5697 0.3792 0.0781 0.036 Uiso 1 1 calc R . .
C20 C 0.4722(3) 0.1635(2) -0.01298(18) 0.0315(9) Uani 1 1 d . . .
H20 H 0.5113 0.1348 -0.0236 0.038 Uiso 1 1 calc R . .
C15 C 0.0827(3) 0.3962(2) 0.14424(17) 0.0301(9) Uani 1 1 d . . .
H15 H 0.0507 0.4187 0.1686 0.036 Uiso 1 1 calc R . .
C24 C -0.0030(3) 0.2495(2) -0.14724(16) 0.0272(8) Uani 1 1 d . . .
H24 H -0.0462 0.2551 -0.1740 0.033 Uiso 1 1 calc R . .
C18 C 0.4321(3) 0.2995(2) 0.15499(16) 0.0276(8) Uani 1 1 d . . .
H18 H 0.4827 0.3050 0.1816 0.033 Uiso 1 1 calc R . .
C7 C 0.5117(2) 0.2900(2) -0.00438(17) 0.0288(8) Uani 1 1 d . . .
C16 C 0.1680(3) 0.3887(2) 0.17128(16) 0.0296(8) Uani 1 1 d . . .
H16 H 0.1766 0.4077 0.2086 0.036 Uiso 1 1 calc R . .
C30 C 0.4108(3) 0.1668(2) 0.11942(18) 0.0313(9) Uani 1 1 d . . .
H30A H 0.3707 0.1198 0.1267 0.038 Uiso 1 1 calc R . .
H30B H 0.4713 0.1780 0.1383 0.038 Uiso 1 1 calc R . .
C17 C 0.3649(3) 0.3342(2) 0.17654(15) 0.0261(8) Uani 1 1 d . . .
H17 H 0.3830 0.3560 0.2134 0.031 Uiso 1 1 calc R . .
C23 C 0.0616(3) 0.2134(2) -0.17075(15) 0.0252(8) Uani 1 1 d . . .
H23 H 0.0476 0.2002 -0.2085 0.030 Uiso 1 1 calc R . .
C21 C 0.3286(3) 0.1327(2) -0.13618(17) 0.0299(8) Uani 1 1 d . . .
H21 H 0.3555 0.1020 -0.1580 0.036 Uiso 1 1 calc R . .
C14 C -0.0636(3) 0.3675(2) 0.02087(18) 0.0317(9) Uani 1 1 d . . .
H14 H -0.1133 0.3847 0.0313 0.038 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ca1 O23 2.369(3) 2_566 ?
Ca1 O2W 2.373(4) . ?
Ca1 O20 2.380(3) . ?
Ca1 O4W 2.389(3) . ?
Ca1 O3W 2.390(5) . ?
Ca1 O19 2.399(3) . ?
Ca1 O1W 2.410(4) . ?
Ca2 O8 2.335(3) 2 ?
Ca2 O8W 2.345(4) . ?
Ca2 O11 2.359(3) . ?
Ca2 O6W 2.363(4) . ?
Ca2 O5W 2.386(4) . ?
Ca2 O9 2.475(3) 2 ?
Ca2 O7W 2.481(4) . ?
C3X C4X 1.381(5) . ?
C3X C2X 1.395(6) . ?
C2X N1X 1.372(5) . ?
C2X C1X 1.401(5) . ?
C1X C6X 1.377(5) . ?
C3Y C4Y 1.381(5) . ?
C3Y C2Y 1.412(5) . ?
C4Y C5Y 1.392(5) . ?
C7X N2X 1.313(5) . ?
C7X N3X 1.318(5) . ?
C7X C5X 1.468(5) . ?
C5Y C6Y 1.402(5) . ?
C5Y C7Y 1.471(5) . ?
C6X C5X 1.395(5) . ?
C4X C5X 1.394(5) . ?
C6Y C1Y 1.382(5) . ?
C1Y C2Y 1.392(6) . ?
C2Y N1Y 1.384(5) . ?
N2Y C7Y 1.310(5) . ?
N3Y C7Y 1.312(5) . ?
O26A O29W 1.48(3) 1_544 ?
O29W O26A 1.48(3) 1_566 ?
O36W O36A 1.104(17) . ?
O47A O62W 1.70(4) . ?
O60W O60W 1.65(3) 2_455 ?
O24 C71 1.229(5) . ?
O18 C47 1.230(5) . ?
O19 C61 1.221(5) . ?
O21 C65 1.228(5) . ?
O17 C45 1.218(5) . ?
O20 C63 1.229(5) . ?
O14 C39 1.218(5) . ?
O22 C67 1.225(5) . ?
O23 C69 1.223(5) . ?
O23 Ca1 2.369(3) 2_566 ?
O13 C37 1.227(5) . ?
O15 C41 1.228(5) . ?
O16 C43 1.222(5) . ?
N46 C69 1.361(5) . ?
N46 C70 1.448(5) . ?
N46 C58 1.456(4) . ?
N37 C61 1.363(5) . ?
N37 C72 1.452(5) . ?
N37 C49 1.458(5) . ?
N29 C41 1.366(5) . ?
N29 C40 1.448(5) . ?
N29 C53 1.453(5) . ?
N33 C45 1.372(5) . ?
N33 C57 1.453(5) . ?
N33 C44 1.459(5) . ?
N34 C45 1.377(5) . ?
N34 C58 1.441(5) . ?
N34 C46 1.455(5) . ?
N28 C39 1.375(5) . ?
N28 C52 1.448(5) . ?
N28 C40 1.450(5) . ?
N44 C67 1.355(5) . ?
N44 C56 1.444(5) . ?
N44 C68 1.448(5) . ?
N38 C61 1.370(5) . ?
N38 C62 1.441(5) . ?
N38 C50 1.445(5) . ?
N43 C67 1.374(5) . ?
N43 C66 1.443(6) . ?
N43 C55 1.451(5) . ?
N26 C37 1.357(6) . ?
N26 C50 1.449(5) . ?
N26 C38 1.457(6) . ?
N35 C47 1.364(6) . ?
N35 C59 1.447(5) . ?
N35 C46 1.446(5) . ?
N41 C65 1.367(5) . ?
N41 C64 1.447(5) . ?
N41 C53 1.456(5) . ?
N39 C63 1.363(5) . ?
N39 C62 1.435(5) . ?
N39 C51 1.450(4) . ?
N48 C71 1.356(5) . ?
N48 C72 1.442(5) . ?
N48 C60 1.455(5) . ?
C69 N45 1.365(5) . ?
N47 C71 1.363(5) . ?
N47 C59 1.447(5) . ?
N47 C70 1.449(5) . ?
N25 C37 1.372(6) . ?
N25 C48 1.435(6) . ?
N25 C49 1.444(5) . ?
N45 C68 1.437(5) . ?
N45 C57 1.444(5) . ?
N32 C43 1.378(5) . ?
N32 C44 1.426(6) . ?
N32 C56 1.456(5) . ?
N42 C65 1.369(5) . ?
N42 C66 1.436(5) . ?
N42 C54 1.445(5) . ?
N31 C43 1.368(6) . ?
N31 C55 1.453(5) . ?
N31 C42 1.456(6) . ?
N27 C39 1.372(5) . ?
N27 C51 1.448(5) . ?
N27 C38 1.451(5) . ?
N40 C63 1.362(5) . ?
N40 C64 1.441(5) . ?
N40 C52 1.452(5) . ?
N30 C41 1.367(5) . ?
N30 C42 1.446(5) . ?
N30 C54 1.457(5) . ?
N36 C47 1.359(5) . ?
N36 C60 1.455(5) . ?
N36 C48 1.457(6) . ?
C49 C50 1.553(6) . ?
C54 C53 1.546(6) . ?
C59 C60 1.550(6) . ?
C51 C52 1.552(6) . ?
C56 C55 1.551(6) . ?
C58 C57 1.546(6) . ?
O3 C5 1.220(5) . ?
O10 C33 1.235(5) . ?
O2 C3 1.241(5) . ?
O6 C11 1.223(5) . ?
O12 C25 1.225(5) . ?
O5 C9 1.223(5) . ?
O1 C1 1.220(5) . ?
O8 C29 1.231(5) . ?
O8 Ca2 2.335(3) 2 ?
O4 C7 1.225(5) . ?
O11 C35 1.227(5) . ?
O7 C27 1.228(5) . ?
O9 C31 1.222(5) . ?
O9 Ca2 2.475(3) 2 ?
N23 C35 1.368(5) . ?
N23 C34 1.440(5) . ?
N23 C23 1.445(5) . ?
N6 C5 1.372(5) . ?
N6 C18 1.446(5) . ?
N6 C6 1.448(6) . ?
N24 C35 1.363(5) . ?
N24 C36 1.440(6) . ?
N24 C24 1.445(5) . ?
N22 C33 1.352(6) . ?
N22 C34 1.447(5) . ?
N22 C22 1.449(5) . ?
N11 C11 1.382(5) . ?
N11 C23 1.439(5) . ?
N11 C10 1.450(5) . ?
N4 C3 1.361(6) . ?
N4 C4 1.448(5) . ?
N4 C16 1.457(5) . ?
N20 C31 1.377(6) . ?
N20 C32 1.448(6) . ?
N20 C20 1.461(5) . ?
N14 C25 1.371(5) . ?
N14 C26 1.441(6) . ?
N14 C14 1.449(6) . ?
N12 C11 1.374(5) . ?
N12 C12 1.446(5) . ?
N12 C24 1.449(5) . ?
N17 C29 1.351(5) . ?
N17 C28 1.441(5) . ?
N17 C17 1.445(5) . ?
N13 C25 1.361(6) . ?
N13 C13 1.449(5) . ?
N13 C36 1.452(5) . ?
N15 C27 1.364(6) . ?
N15 C26 1.445(5) . ?
N15 C15 1.450(5) . ?
N10 C9 1.363(5) . ?
N10 C10 1.451(6) . ?
N10 C22 1.459(5) . ?
N16 C27 1.372(5) . ?
N16 C28 1.447(6) . ?
N16 C16 1.447(5) . ?
N1 C1 1.369(6) . ?
N1 C13 1.447(6) . ?
N1 C12 1.455(6) . ?
N9 C9 1.365(6) . ?
N9 C21 1.446(5) . ?
N9 C8 1.455(6) . ?
N5 C5 1.375(5) . ?
N5 C4 1.454(5) . ?
N5 C17 1.455(5) . ?
N3 C3 1.355(6) . ?
N3 C2 1.450(6) . ?
N3 C15 1.451(5) . ?
C31 N19 1.365(5) . ?
N18 C29 1.363(5) . ?
N18 C30 1.438(6) . ?
N18 C18 1.449(5) . ?
C19 N19 1.454(5) . ?
C19 N7 1.454(5) . ?
C19 C20 1.546(6) . ?
C2 N2 1.446(6) . ?
N2 C1 1.377(6) . ?
N2 C14 1.448(6) . ?
N19 C30 1.434(6) . ?
C33 N21 1.370(5) . ?
N7 C7 1.372(6) . ?
N7 C6 1.452(6) . ?
N21 C32 1.449(6) . ?
N21 C21 1.461(5) . ?
N8 C7 1.369(6) . ?
N8 C20 1.439(6) . ?
N8 C8 1.443(6) . ?
C13 C14 1.555(6) . ?
C22 C21 1.553(6) . ?
C15 C16 1.549(6) . ?
C24 C23 1.551(6) . ?
C18 C17 1.549(6) . ?

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
O23 Ca1 O2W 88.38(13) 2_566 . ?
O23 Ca1 O20 138.62(10) 2_566 . ?
O2W Ca1 O20 112.23(18) . . ?
O23 Ca1 O4W 80.99(10) 2_566 . ?
O2W Ca1 O4W 167.41(14) . . ?
O20 Ca1 O4W 72.69(10) . . ?
O23 Ca1 O3W 77.13(13) 2_566 . ?
O2W Ca1 O3W 77.7(2) . . ?
O20 Ca1 O3W 73.18(13) . . ?
O4W Ca1 O3W 93.2(2) . . ?
O23 Ca1 O19 142.18(11) 2_566 . ?
O2W Ca1 O19 73.74(13) . . ?
O20 Ca1 O19 79.17(10) . . ?
O4W Ca1 O19 118.84(11) . . ?
O3W Ca1 O19 128.46(16) . . ?
O23 Ca1 O1W 74.19(10) 2_566 . ?
O2W Ca1 O1W 91.3(2) . . ?
O20 Ca1 O1W 136.76(11) . . ?
O4W Ca1 O1W 92.26(13) . . ?
O3W Ca1 O1W 149.54(13) . . ?
O19 Ca1 O1W 73.22(10) . . ?
O8 Ca2 O8W 99.33(15) 2 . ?
O8 Ca2 O11 145.98(11) 2 . ?
O8W Ca2 O11 87.05(13) . . ?
O8 Ca2 O6W 78.59(11) 2 . ?
O8W Ca2 O6W 155.72(17) . . ?
O11 Ca2 O6W 82.14(11) . . ?
O8 Ca2 O5W 130.41(19) 2 . ?
O8W Ca2 O5W 113.5(2) . . ?
O11 Ca2 O5W 74.48(15) . . ?
O6W Ca2 O5W 84.5(2) . . ?
O8 Ca2 O9 79.82(10) 2 2 ?
O8W Ca2 O9 78.87(14) . 2 ?
O11 Ca2 O9 134.06(11) . 2 ?
O6W Ca2 O9 123.80(12) . 2 ?
O5W Ca2 O9 71.79(13) . 2 ?
O8 Ca2 O7W 70.93(11) 2 . ?
O8W Ca2 O7W 77.23(18) . . ?
O11 Ca2 O7W 78.15(11) . . ?
O6W Ca2 O7W 79.29(16) . . ?
O5W Ca2 O7W 149.80(15) . . ?
O9 Ca2 O7W 138.20(13) 2 . ?
C4X C3X C2X 121.1(4) . . ?
N1X C2X C3X 121.3(4) . . ?
N1X C2X C1X 121.0(4) . . ?
C3X C2X C1X 117.6(3) . . ?
C6X C1X C2X 121.1(4) . . ?
C4Y C3Y C2Y 120.3(4) . . ?
C3Y C4Y C5Y 121.6(4) . . ?
N2X C7X N3X 120.0(3) . . ?
N2X C7X C5X 120.0(4) . . ?
N3X C7X C5X 119.9(3) . . ?
C4Y C5Y C6Y 117.9(3) . . ?
C4Y C5Y C7Y 121.6(3) . . ?
C6Y C5Y C7Y 120.4(3) . . ?
C1X C6X C5X 121.3(3) . . ?
C3X C4X C5X 121.3(3) . . ?
C4X C5X C6X 117.7(3) . . ?
C4X C5X C7X 121.7(3) . . ?
C6X C5X C7X 120.7(3) . . ?
C1Y C6Y C5Y 120.8(3) . . ?
C6Y C1Y C2Y 121.4(4) . . ?
N1Y C2Y C1Y 121.8(4) . . ?
N1Y C2Y C3Y 120.3(4) . . ?
C1Y C2Y C3Y 117.9(3) . . ?
N2Y C7Y N3Y 120.2(3) . . ?
N2Y C7Y C5Y 120.0(4) . . ?
N3Y C7Y C5Y 119.8(4) . . ?
C61 O19 Ca1 151.5(3) . . ?
C63 O20 Ca1 150.8(3) . . ?
C69 O23 Ca1 154.9(3) . 2_566 ?
C69 N46 C70 122.8(3) . . ?
C69 N46 C58 112.6(3) . . ?
C70 N46 C58 123.5(3) . . ?
C61 N37 C72 122.2(3) . . ?
C61 N37 C49 112.4(3) . . ?
C72 N37 C49 123.9(3) . . ?
C41 N29 C40 122.8(3) . . ?
C41 N29 C53 111.7(3) . . ?
C40 N29 C53 124.0(3) . . ?
C45 N33 C57 111.7(3) . . ?
C45 N33 C44 122.6(3) . . ?
C57 N33 C44 121.4(3) . . ?
C45 N34 C58 112.0(3) . . ?
C45 N34 C46 122.1(3) . . ?
C58 N34 C46 122.0(3) . . ?
C39 N28 C52 112.1(3) . . ?
C39 N28 C40 122.6(3) . . ?
C52 N28 C40 122.2(3) . . ?
C67 N44 C56 112.8(3) . . ?
C67 N44 C68 121.8(3) . . ?
C56 N44 C68 124.6(3) . . ?
C61 N38 C62 122.6(3) . . ?
C61 N38 C50 112.5(3) . . ?
C62 N38 C50 124.8(3) . . ?
C67 N43 C66 121.2(3) . . ?
C67 N43 C55 111.6(3) . . ?
C66 N43 C55 125.2(3) . . ?
C37 N26 C50 112.4(4) . . ?
C37 N26 C38 122.7(3) . . ?
C50 N26 C38 124.3(3) . . ?
C47 N35 C59 112.3(3) . . ?
C47 N35 C46 122.3(3) . . ?
C59 N35 C46 124.1(3) . . ?
C65 N41 C64 121.9(3) . . ?
C65 N41 C53 112.0(3) . . ?
C64 N41 C53 121.4(3) . . ?
C63 N39 C62 123.9(3) . . ?
C63 N39 C51 112.4(3) . . ?
C62 N39 C51 123.7(3) . . ?
C71 N48 C72 123.3(3) . . ?
C71 N48 C60 112.6(3) . . ?
C72 N48 C60 123.5(3) . . ?
O23 C69 N46 125.9(4) . . ?
O23 C69 N45 125.9(4) . . ?
N46 C69 N45 108.1(3) . . ?
C71 N47 C59 112.4(3) . . ?
C71 N47 C70 123.2(3) . . ?
C59 N47 C70 122.1(3) . . ?
C37 N25 C48 123.7(3) . . ?
C37 N25 C49 112.3(4) . . ?
C48 N25 C49 123.9(4) . . ?
C69 N45 C68 124.0(3) . . ?
C69 N45 C57 112.7(3) . . ?
C68 N45 C57 122.5(3) . . ?
C43 N32 C44 122.5(3) . . ?
C43 N32 C56 112.1(4) . . ?
C44 N32 C56 125.0(3) . . ?
C65 N42 C66 124.8(3) . . ?
C65 N42 C54 112.5(3) . . ?
C66 N42 C54 122.7(3) . . ?
C43 N31 C55 112.7(4) . . ?
C43 N31 C42 122.7(3) . . ?
C55 N31 C42 124.2(4) . . ?
C39 N27 C51 112.2(3) . . ?
C39 N27 C38 122.1(3) . . ?
C51 N27 C38 121.8(3) . . ?
N39 C62 N38 113.7(3) . . ?
O19 C61 N37 125.5(4) . . ?
O19 C61 N38 126.1(4) . . ?
N37 C61 N38 108.4(3) . . ?
C63 N40 C64 122.8(3) . . ?
C63 N40 C52 111.9(3) . . ?
C64 N40 C52 123.5(3) . . ?
O22 C67 N44 126.3(4) . . ?
O22 C67 N43 125.0(4) . . ?
N44 C67 N43 108.7(3) . . ?
O20 C63 N40 125.5(3) . . ?
O20 C63 N39 125.5(4) . . ?
N40 C63 N39 109.0(3) . . ?
C41 N30 C42 122.3(3) . . ?
C41 N30 C54 111.2(3) . . ?
C42 N30 C54 123.3(3) . . ?
O14 C39 N27 126.4(4) . . ?
O14 C39 N28 125.5(4) . . ?
N27 C39 N28 108.1(3) . . ?
C47 N36 C60 111.8(3) . . ?
C47 N36 C48 123.1(4) . . ?
C60 N36 C48 124.3(3) . . ?
N45 C68 N44 113.1(3) . . ?
O21 C65 N41 125.7(4) . . ?
O21 C65 N42 125.8(4) . . ?
N41 C65 N42 108.5(3) . . ?
N32 C44 N33 114.5(3) . . ?
N40 C64 N41 113.2(3) . . ?
O17 C45 N33 126.2(4) . . ?
O17 C45 N34 125.5(4) . . ?
N33 C45 N34 108.3(3) . . ?
N35 C46 N34 113.7(3) . . ?
N25 C48 N36 113.8(3) . . ?
N25 C49 N37 114.1(3) . . ?
N25 C49 C50 103.3(3) . . ?
N37 C49 C50 102.9(3) . . ?
N47 C70 N46 113.1(3) . . ?
N42 C66 N43 113.1(3) . . ?
O24 C71 N48 125.9(4) . . ?
O24 C71 N47 125.5(4) . . ?
N48 C71 N47 108.6(3) . . ?
O13 C37 N26 127.1(4) . . ?
O13 C37 N25 124.6(4) . . ?
N26 C37 N25 108.3(3) . . ?
N30 C42 N31 114.0(3) . . ?
N29 C40 N28 114.0(3) . . ?
N42 C54 N30 115.1(3) . . ?
N42 C54 C53 103.4(3) . . ?
N30 C54 C53 103.6(3) . . ?
O16 C43 N31 125.4(4) . . ?
O16 C43 N32 126.4(4) . . ?
N31 C43 N32 108.1(3) . . ?
N35 C59 N47 114.8(3) . . ?
N35 C59 C60 103.0(3) . . ?
N47 C59 C60 103.4(3) . . ?
N29 C53 N41 114.2(3) . . ?
N29 C53 C54 103.4(3) . . ?
N41 C53 C54 103.4(3) . . ?
N48 C72 N37 113.4(3) . . ?
N27 C51 N39 114.2(3) . . ?
N27 C51 C52 103.1(3) . . ?
N39 C51 C52 102.9(3) . . ?
O18 C47 N36 125.3(4) . . ?
O18 C47 N35 125.8(4) . . ?
N36 C47 N35 108.9(3) . . ?
N44 C56 N32 115.0(3) . . ?
N44 C56 C55 103.1(3) . . ?
N32 C56 C55 103.3(3) . . ?
N27 C38 N26 113.6(3) . . ?
N36 C60 N48 115.1(3) . . ?
N36 C60 C59 103.5(3) . . ?
N48 C60 C59 102.8(3) . . ?
N38 C50 N26 115.1(3) . . ?
N38 C50 C49 103.3(3) . . ?
N26 C50 C49 102.9(3) . . ?
N34 C58 N46 114.5(3) . . ?
N34 C58 C57 103.7(3) . . ?
N46 C58 C57 102.9(3) . . ?
N45 C57 N33 114.6(3) . . ?
N45 C57 C58 103.5(3) . . ?
N33 C57 C58 103.5(3) . . ?
N43 C55 N31 115.2(3) . . ?
N43 C55 C56 103.3(3) . . ?
N31 C55 C56 103.3(3) . . ?
O15 C41 N29 125.6(4) . . ?
O15 C41 N30 125.4(4) . . ?
N29 C41 N30 109.0(3) . . ?
N28 C52 N40 114.2(3) . . ?
N28 C52 C51 103.5(3) . . ?
N40 C52 C51 103.6(3) . . ?
C29 O8 Ca2 154.6(3) . 2 ?
C35 O11 Ca2 152.1(3) . . ?
C31 O9 Ca2 152.5(3) . 2 ?
C35 N23 C34 123.1(3) . . ?
C35 N23 C23 112.3(3) . . ?
C34 N23 C23 122.3(3) . . ?
C5 N6 C18 112.4(3) . . ?
C5 N6 C6 123.5(3) . . ?
C18 N6 C6 123.0(3) . . ?
C35 N24 C36 124.2(3) . . ?
C35 N24 C24 112.5(3) . . ?
C36 N24 C24 123.3(3) . . ?
C33 N22 C34 123.2(4) . . ?
C33 N22 C22 112.8(3) . . ?
C34 N22 C22 123.8(4) . . ?
C11 N11 C23 112.0(3) . . ?
C11 N11 C10 123.1(3) . . ?
C23 N11 C10 121.3(3) . . ?
C3 N4 C4 122.8(3) . . ?
C3 N4 C16 111.5(4) . . ?
C4 N4 C16 124.6(4) . . ?
C31 N20 C32 122.6(4) . . ?
C31 N20 C20 112.0(4) . . ?
C32 N20 C20 123.2(4) . . ?
C25 N14 C26 122.5(4) . . ?
C25 N14 C14 112.3(4) . . ?
C26 N14 C14 124.7(3) . . ?
C11 N12 C12 121.2(3) . . ?
C11 N12 C24 111.5(3) . . ?
C12 N12 C24 121.6(3) . . ?
C29 N17 C28 122.8(3) . . ?
C29 N17 C17 112.7(3) . . ?
C28 N17 C17 123.5(3) . . ?
C25 N13 C13 112.4(3) . . ?
C25 N13 C36 121.7(4) . . ?
C13 N13 C36 123.4(4) . . ?
C27 N15 C26 123.5(3) . . ?
C27 N15 C15 112.3(3) . . ?
C26 N15 C15 123.7(3) . . ?
C9 N10 C10 122.1(3) . . ?
C9 N10 C22 112.0(3) . . ?
C10 N10 C22 124.2(3) . . ?
C27 N16 C28 122.0(3) . . ?
C27 N16 C16 112.2(3) . . ?
C28 N16 C16 122.8(3) . . ?
C1 N1 C13 113.3(4) . . ?
C1 N1 C12 122.4(4) . . ?
C13 N1 C12 124.3(4) . . ?
C9 N9 C21 111.9(3) . . ?
C9 N9 C8 122.8(4) . . ?
C21 N9 C8 124.9(4) . . ?
C5 N5 C4 122.2(3) . . ?
C5 N5 C17 111.9(3) . . ?
C4 N5 C17 121.2(3) . . ?
C3 N3 C2 123.1(4) . . ?
C3 N3 C15 111.9(4) . . ?
C2 N3 C15 123.2(3) . . ?
O9 C31 N19 126.1(4) . . ?
O9 C31 N20 125.3(4) . . ?
N19 C31 N20 108.5(4) . . ?
O3 C5 N6 125.9(4) . . ?
O3 C5 N5 125.9(4) . . ?
N6 C5 N5 108.3(3) . . ?
N24 C36 N13 113.3(3) . . ?
C29 N18 C30 123.4(3) . . ?
C29 N18 C18 112.0(3) . . ?
C30 N18 C18 124.2(3) . . ?
N11 C10 N10 114.0(3) . . ?
N19 C19 N7 115.0(3) . . ?
N19 C19 C20 103.6(3) . . ?
N7 C19 C20 103.1(3) . . ?
N2 C2 N3 113.3(3) . . ?
C1 N2 C2 122.3(4) . . ?
C1 N2 C14 112.1(4) . . ?
C2 N2 C14 125.4(4) . . ?
C31 N19 C30 123.0(4) . . ?
C31 N19 C19 112.2(4) . . ?
C30 N19 C19 124.8(3) . . ?
N4 C4 N5 113.4(3) . . ?
O12 C25 N13 126.0(4) . . ?
O12 C25 N14 125.3(4) . . ?
N13 C25 N14 108.7(4) . . ?
O1 C1 N1 126.6(4) . . ?
O1 C1 N2 125.4(4) . . ?
N1 C1 N2 107.9(4) . . ?
O10 C33 N22 125.9(4) . . ?
O10 C33 N21 125.1(4) . . ?
N22 C33 N21 109.0(4) . . ?
N12 C12 N1 114.4(3) . . ?
C7 N7 C6 122.0(3) . . ?
C7 N7 C19 111.4(4) . . ?
C6 N7 C19 124.7(4) . . ?
C33 N21 C32 122.8(4) . . ?
C33 N21 C21 111.7(4) . . ?
C32 N21 C21 124.0(3) . . ?
O6 C11 N12 126.1(4) . . ?
O6 C11 N11 125.6(4) . . ?
N12 C11 N11 108.2(3) . . ?
O8 C29 N17 125.7(4) . . ?
O8 C29 N18 125.3(4) . . ?
N17 C29 N18 108.9(3) . . ?
N17 C28 N16 113.7(3) . . ?
O5 C9 N9 125.6(4) . . ?
O5 C9 N10 125.6(4) . . ?
N9 C9 N10 108.8(3) . . ?
C7 N8 C20 112.3(4) . . ?
C7 N8 C8 122.1(4) . . ?
C20 N8 C8 125.5(4) . . ?
N14 C26 N15 113.5(3) . . ?
O7 C27 N15 125.2(4) . . ?
O7 C27 N16 126.4(4) . . ?
N15 C27 N16 108.4(3) . . ?
N8 C8 N9 113.8(4) . . ?
O2 C3 N3 125.7(4) . . ?
O2 C3 N4 125.1(4) . . ?
N3 C3 N4 109.2(4) . . ?
O11 C35 N24 125.8(4) . . ?
O11 C35 N23 125.8(4) . . ?
N24 C35 N23 108.4(3) . . ?
N20 C32 N21 113.0(3) . . ?
N23 C34 N22 113.4(3) . . ?
N1 C13 N13 115.2(3) . . ?
N1 C13 C14 102.7(3) . . ?
N13 C13 C14 103.5(3) . . ?
N22 C22 N10 115.2(3) . . ?
N22 C22 C21 103.1(3) . . ?
N10 C22 C21 102.5(3) . . ?
N6 C6 N7 113.7(3) . . ?
N8 C20 N20 114.9(3) . . ?
N8 C20 C19 103.6(3) . . ?
N20 C20 C19 103.0(3) . . ?
N15 C15 N3 114.4(4) . . ?
N15 C15 C16 103.4(3) . . ?
N3 C15 C16 103.3(3) . . ?
N24 C24 N12 114.9(3) . . ?
N24 C24 C23 103.3(3) . . ?
N12 C24 C23 103.7(3) . . ?
N6 C18 N18 114.8(3) . . ?
N6 C18 C17 103.5(3) . . ?
N18 C18 C17 103.2(3) . . ?
O4 C7 N8 125.6(4) . . ?
O4 C7 N7 126.0(4) . . ?
N8 C7 N7 108.4(4) . . ?
N16 C16 N4 115.0(3) . . ?
N16 C16 C15 103.4(3) . . ?
N4 C16 C15 103.2(3) . . ?
N18 C30 N19 113.7(3) . . ?
N17 C17 N5 113.7(3) . . ?
N17 C17 C18 103.1(3) . . ?
N5 C17 C18 103.5(3) . . ?
N11 C23 N23 114.2(3) . . ?
N11 C23 C24 103.6(3) . . ?
N23 C23 C24 103.2(3) . . ?
N9 C21 N21 114.5(4) . . ?
N9 C21 C22 103.8(3) . . ?
N21 C21 C22 103.0(3) . . ?
N2 C14 N14 115.0(4) . . ?
N2 C14 C13 103.9(3) . . ?
N14 C14 C13 103.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        72.12
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_q6_dim_noacid_2
_database_code_depnum_ccdc_archive 'CCDC 1450577'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H140 Cl2 N76 O80'
_chemical_formula_weight         4095.1

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   15.6491(10)
_cell_length_b                   20.9747(18)
_cell_length_c                   35.1781(10)
_cell_angle_alpha                100.397(5)
_cell_angle_beta                 99.817(4)
_cell_angle_gamma                103.379(6)
_cell_volume                     10773.6(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    5893
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      54.89

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4292
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.29
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55010
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_sigmaI/netI    0.1344
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.40
_diffrn_reflns_theta_max         56.62
_reflns_number_total             27461
_reflns_number_gt                10692
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.2000P)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         27461
_refine_ls_number_parameters     2745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2609
_refine_ls_R_factor_gt           0.1567
_refine_ls_wR_factor_ref         0.4392
_refine_ls_wR_factor_gt          0.3754
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.005
_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
Cl1 Cl 0.6736(2) 0.81774(16) 0.20576(9) 0.1069(9) Uani 1 1 d . . .
Cl2 Cl 0.2009(2) 0.89853(16) 0.70046(13) 0.1286(12) Uani 1 1 d . . .
C1X C 0.8447(11) 0.6073(6) 0.1696(4) 0.122(4) Uani 1 1 d . . .
H1X1 H 0.8370 0.6504 0.1835 0.147 Uiso 1 1 calc R . .
H1X2 H 0.8698 0.6156 0.1464 0.147 Uiso 1 1 calc R . .
O1W O 0.5913(5) 0.2558(4) 0.65987(19) 0.102(2) Uani 1 1 d . . .
O2W O 0.0748(7) 1.2650(4) 0.9422(2) 0.129(3) Uani 1 1 d . . .
O3W O 0.4727(5) 0.7700(4) 0.55957(19) 0.108(2) Uani 1 1 d . . .
O4W O 0.2266(9) 0.8907(5) 0.2493(3) 0.162(4) Uani 1 1 d . . .
O5W O 0.2185(7) 0.6732(4) 0.3722(3) 0.138(3) Uani 1 1 d . . .
O6W O 0.7210(7) 0.1688(6) 0.3772(3) 0.161(4) Uani 1 1 d . . .
O7W O 0.7502(8) 0.5814(5) 0.2808(4) 0.166(4) Uani 1 1 d . . .
O9W O 0.9203(18) 1.4226(7) 0.8964(3) 0.195(10) Uani 0.85(3) 1 d P A 1
O31W O 1.0911(10) 1.4072(6) 0.9240(3) 0.165(8) Uani 0.85(3) 1 d P A 1
O9WA O 1.007(3) 1.435(2) 0.9058(14) 0.072(18) Uani 0.15(3) 1 d P A 2
O10W O 0.2941(7) 0.0198(5) 0.1721(2) 0.137(3) Uani 1 1 d . . .
O11W O 0.1882(8) 0.4416(6) 0.1908(4) 0.152(5) Uani 0.889(14) 1 d P B 1
O23W O 0.2524(8) 0.5785(7) 0.2491(5) 0.207(7) Uani 0.889(14) 1 d P B 1
O11A O 0.237(3) 0.5136(19) 0.1890(11) 0.040(16) Uiso 0.111(14) 1 d P B 2
O12W O 0.7429(7) 0.7250(7) 0.1338(3) 0.174(4) Uani 1 1 d . . .
O13W O 0.1354(11) 0.2650(10) 0.5267(3) 0.254(8) Uani 1 1 d . . .
O14W O 0.7931(10) 0.9914(6) 0.7653(5) 0.229(7) Uani 1 1 d . . .
O16W O 0.6520(8) 0.6815(5) 0.3980(3) 0.149(3) Uani 1 1 d . . .
O17W O 0.3190(14) 0.9114(7) 0.0046(3) 0.256(9) Uani 1 1 d . . .
O20W O 0.7708(8) 1.0722(7) 0.9314(3) 0.176(4) Uani 1 1 d . . .
O21W O 0.1999(11) 0.6346(6) 0.4429(3) 0.202(6) Uani 1 1 d . . .
O22W O 0.7326(8) 0.2903(5) 0.4331(3) 0.165(4) Uani 1 1 d . . .
O24W O 0.5772(10) 0.8918(7) 0.5349(4) 0.200(5) Uani 1 1 d . . .
O25W O 0.7521(11) 0.7772(6) 0.0656(3) 0.210(6) Uani 1 1 d . . .
O26W O 0.5885(14) 0.6805(8) 0.5883(5) 0.060(7) Uiso 0.34(2) 1 d P C 1
O29W O 0.6604(16) 0.6778(7) 0.6089(7) 0.185(12) Uani 0.66(2) 1 d P C 2
O26A O 0.772(3) 0.714(2) 0.5748(11) 0.339(19) Uiso 0.66(2) 1 d P C 2
O29A O 0.493(2) 0.6368(15) 0.5664(8) 0.271(14) Uiso 0.66(2) 1 d P C 2
O27W O 0.2618(13) 0.6373(7) 0.7453(4) 0.214(8) Uani 0.862(15) 1 d P D 1
O27A O 0.206(2) 0.5251(18) 0.6981(10) 0.055(15) Uiso 0.138(15) 1 d P D 2
O28W O 0.5726(12) 0.2939(7) 0.5369(4) 0.228(7) Uani 1 1 d . . .
O30W O 0.1209(14) 0.6668(8) 0.5072(4) 0.262(8) Uani 1 1 d . . .
O33W O 0.9266(17) 0.8540(7) 0.5877(5) 0.172(11) Uani 0.61(2) 1 d P E 1
O33A O 1.098(4) 0.8834(13) 0.6128(8) 0.24(3) Uani 0.39(2) 1 d P E 2
O34W O 0.4806(12) 0.6559(8) 0.2968(6) 0.269(8) Uani 1 1 d . . .
O35W O 0.9855(11) 0.2615(8) 0.2319(7) 0.335(13) Uani 1 1 d . . .
O36W O 0.3622(13) 0.7844(10) 0.9548(4) 0.266(9) Uani 1 1 d . . .
O37W O 0.9313(9) 1.1854(9) 0.9705(4) 0.221(6) Uani 1 1 d . . .
O38W O 0.4723(13) 0.6230(9) 0.3955(8) 0.339(13) Uani 1 1 d . . .
O39W O 0.0372(11) 0.7613(9) 0.5224(5) 0.243(7) Uani 1 1 d . . .
O41W O 0.0777(12) 0.4495(13) 0.1297(6) 0.301(10) Uani 1 1 d . . .
O42W O 0.0000 0.5000 0.5000 0.076(14) Uiso 0.34(4) 2 d SP F 1
O42A O 0.0218(16) 0.4533(12) 0.4859(7) 0.107(10) Uiso 0.331(18) 1 d P F -1
O44W O 0.9484(16) 0.1773(12) 0.0529(5) 0.276(13) Uani 0.821(16) 1 d P . .
O44A O 0.8159(18) 0.1447(11) 0.0605(8) 0.047(11) Uani 0.179(16) 1 d P . .
O45W O 0.8035(12) 0.2527(8) 0.1148(5) 0.244(7) Uani 1 1 d . . .
O43W O 0.6698(14) 0.4614(8) 0.2295(7) 0.309(10) Uani 1 1 d . . .
O46W O 0.1974(15) 0.3251(11) 0.0894(7) 0.324(12) Uani 1 1 d . . .
O48W O 0.3635(17) 0.6333(9) 0.1977(10) 0.268(17) Uani 0.606(19) 1 d P G 1
O49W O 0.5274(14) 0.6882(8) 0.2083(8) 0.133(11) Uani 0.394(19) 1 d P G 2
O50W O 0.3334(13) 1.1524(9) 0.8755(5) 0.265(8) Uani 1 1 d . . .
O51W O 0.1500(16) 0.2948(12) 0.2869(7) 0.149(9) Uiso 0.446(13) 1 d P H 1
O40W O 0.9440(11) 0.2366(6) 0.3041(8) 0.142(10) Uani 0.446(13) 1 d P H 1
O51A O 0.086(2) 0.2913(17) 0.3410(9) 0.253(13) Uiso 0.554(13) 1 d P H 2
O18W O 0.1901(8) 0.3195(6) 0.2240(5) 0.114(6) Uani 0.554(13) 1 d P H 2
O52W O 0.6913(18) 0.6125(13) 0.0815(7) 0.184(9) Uiso 0.50 1 d P I 1
O53W O 0.582(2) 0.6047(17) 0.0657(10) 0.241(13) Uiso 0.50 1 d P J 2
O54W O 0.658(2) 1.2061(14) 0.9661(8) 0.133(14) Uani 0.291(17) 1 d P K 1
O64W O 0.433(2) 0.689(2) -0.0162(13) 0.45(3) Uani 0.709(17) 1 d P K 2
O53A O 0.595(2) 0.6895(10) 0.0140(6) 0.286(16) Uani 0.709(17) 1 d P K 2
O57W O 0.979(3) 0.2979(18) 0.1148(12) 0.259(18) Uani 0.50 1 d P L 1
O32W O 0.9560(11) 0.8049(10) 0.8357(4) 0.128(6) Uani 0.50 1 d P M 1
O57A O 0.997(3) 0.2903(18) 0.1511(11) 0.165(15) Uani 0.30 1 d P N 2
O55W O 0.830(3) 1.2821(15) 0.9835(8) 0.267(19) Uani 0.50 1 d P . .
O56W O 0.797(3) 0.5688(14) 0.4822(7) 0.268(18) Uani 0.50 1 d P . .
O61W O 0.3025(17) 0.5200(18) 0.1396(10) 0.236(14) Uani 0.50 1 d P . .
O60W O 0.392(3) 0.4877(11) 0.3880(17) 0.43(4) Uani 0.50 1 d P O 1
O15W O 0.3073(8) 0.5823(6) 0.3311(4) 0.135(4) Uani 0.70 1 d P P 1
O19W O 0.2394(12) 0.4271(6) 0.3307(6) 0.140(6) Uani 0.70 1 d P Q 1
O60A O 0.231(4) 0.444(3) 0.3460(16) 0.44(5) Uani 0.50 1 d P R 2
O58W O 0.777(4) 0.880(3) 0.5258(15) 0.223(19) Uiso 0.30 1 d P S 1
O58A O 0.695(3) 0.8826(19) 0.4924(11) 0.170(13) Uiso 0.30 1 d P T 2
O62W O 1.231(3) 0.505(2) 0.4299(13) 0.20(2) Uani 0.30 1 d P . .
O63W O 0.676(2) 0.3863(16) 0.0439(9) 0.130(9) Uiso 0.30 1 d P . .
O59W O 0.680(4) 0.753(2) 0.4715(10) 0.205(19) Uani 0.30 1 d P . .
O66W O 0.403(4) 0.437(3) 0.0435(17) 0.22(2) Uiso 0.30 1 d P U 1
O47W O 0.3466(16) 0.3986(12) 0.0526(5) 0.160(8) Uani 0.50 1 d P V 2
O67W O 0.976(3) 0.741(2) 0.5958(13) 0.21(2) Uani 0.30 1 d P . .
O8W O 0.5473(13) 1.2261(8) 0.9033(4) 0.122(6) Uani 0.50 1 d P W 1
O68W O 0.431(4) 0.659(3) 0.1075(17) 0.24(2) Uiso 0.30 1 d P X 2
O69W O 0.790(3) 0.312(2) 0.0540(13) 0.194(16) Uiso 0.30 1 d P . .
O65W O 1.145(5) 0.388(3) 0.4156(19) 0.28(3) Uiso 0.30 1 d P . .
O70W O 0.794(4) 1.373(3) 0.9386(19) 0.27(3) Uani 0.30 1 d P Y 1
O68A O 0.340(3) 0.594(3) 0.0857(13) 0.22(2) Uani 0.30 1 d P X 2
O11 O 0.6978(4) 1.2412(3) 0.72948(19) 0.0779(17) Uani 1 1 d . . .
O4 O 0.5189(5) 0.9651(3) 0.8020(2) 0.089(2) Uani 1 1 d . . .
N4 N 1.0362(6) 0.9793(4) 0.7796(2) 0.079(2) Uani 1 1 d . . .
O7 O 1.0198(5) 1.1245(3) 0.70033(19) 0.0790(18) Uani 1 1 d . . .
N19 N 0.9465(7) 0.9399(4) 0.6837(2) 0.082(2) Uani 1 1 d . . .
O1 O 0.9760(5) 0.9806(3) 0.8351(2) 0.100(2) Uani 1 1 d . . .
O12 O 0.9266(5) 1.2490(3) 0.7461(2) 0.0816(18) Uani 1 1 d . . .
N2 N 0.9928(6) 1.1658(4) 0.8504(2) 0.083(2) Uani 1 1 d . . .
N14 N 0.7414(6) 1.2524(4) 0.7974(3) 0.076(2) Uani 1 1 d . . .
O6 O 0.8844(5) 1.1068(4) 0.8755(2) 0.100(2) Uani 1 1 d . . .
N17 N 1.0691(5) 1.1348(4) 0.7668(2) 0.074(2) Uani 1 1 d . . .
N13 N 0.5968(7) 1.2048(4) 0.7678(2) 0.075(2) Uani 1 1 d . . .
O8 O 0.8658(5) 0.9896(4) 0.6421(2) 0.090(2) Uani 1 1 d . . .
O9 O 0.6373(5) 0.9739(3) 0.61648(19) 0.0883(19) Uani 1 1 d . . .
O10 O 0.5623(5) 1.1061(3) 0.67125(19) 0.0836(18) Uani 1 1 d . . .
O2 O 0.8389(5) 0.8424(4) 0.7744(2) 0.098(2) Uani 1 1 d . . .
N11 N 0.5885(7) 1.1466(4) 0.8215(3) 0.084(2) Uani 1 1 d . . .
N10 N 0.4770(6) 1.0494(4) 0.7774(2) 0.080(2) Uani 1 1 d . . .
N18 N 1.0570(5) 1.0377(4) 0.7256(2) 0.075(2) Uani 1 1 d . . .
O3 O 0.6092(5) 0.8480(3) 0.7580(2) 0.090(2) Uani 1 1 d . . .
N9 N 0.4515(6) 0.9489(5) 0.7348(3) 0.090(3) Uani 1 1 d . . .
N24 N 0.4930(5) 1.1066(4) 0.7233(2) 0.078(2) Uani 1 1 d . . .
O5 O 0.6646(5) 1.0983(4) 0.8654(2) 0.094(2) Uani 1 1 d . . .
N15 N 0.9022(6) 1.2692(4) 0.8096(2) 0.078(2) Uani 1 1 d . . .
N20 N 0.8078(7) 0.8857(4) 0.6525(3) 0.083(2) Uani 1 1 d . . .
N3 N 1.0569(6) 1.0779(4) 0.8213(2) 0.077(2) Uani 1 1 d . . .
N16 N 1.0162(6) 1.2268(4) 0.7984(2) 0.076(2) Uani 1 1 d . . .
N23 N 0.4781(6) 1.0085(4) 0.6834(2) 0.081(2) Uani 1 1 d . . .
N1 N 0.8836(6) 1.2093(4) 0.8614(2) 0.089(3) Uani 1 1 d . . .
N12 N 0.7245(7) 1.2039(5) 0.8533(2) 0.086(2) Uani 1 1 d . . .
C14 C 1.0962(7) 1.0287(5) 0.7644(3) 0.076(3) Uani 1 1 d . . .
H14 H 1.1556 1.0185 0.7646 0.091 Uiso 1 1 calc R . .
N21 N 0.6474(6) 0.8786(4) 0.6387(2) 0.079(2) Uani 1 1 d . . .
N22 N 0.5365(6) 0.9223(4) 0.6498(2) 0.078(2) Uani 1 1 d . . .
N8 N 0.5219(6) 0.8670(4) 0.7043(2) 0.081(2) Uani 1 1 d . . .
N5 N 0.9364(7) 0.8769(4) 0.7350(3) 0.082(2) Uani 1 1 d . . .
N7 N 0.6342(6) 0.8269(4) 0.6946(3) 0.085(2) Uani 1 1 d . . .
N6 N 0.7903(7) 0.8307(4) 0.7069(3) 0.087(2) Uani 1 1 d . . .
C21 C 0.6002(8) 1.2092(5) 0.8104(3) 0.084(3) Uani 1 1 d . . .
H21 H 0.5576 1.2340 0.8199 0.101 Uiso 1 1 calc R . .
C32 C 1.0474(7) 1.1018(5) 0.7283(3) 0.070(3) Uani 1 1 d . . .
C33 C 1.0321(7) 0.9885(5) 0.6889(3) 0.075(3) Uani 1 1 d . . .
H33A H 1.0794 0.9644 0.6875 0.090 Uiso 1 1 calc R . .
H33B H 1.0294 1.0118 0.6668 0.090 Uiso 1 1 calc R . .
C12 C 1.0176(8) 0.9074(5) 0.7663(3) 0.088(3) Uani 1 1 d . . .
H12A H 1.0115 0.8866 0.7891 0.106 Uiso 1 1 calc R . .
H12B H 1.0696 0.8970 0.7564 0.106 Uiso 1 1 calc R . .
N106 N 0.5897(7) 1.1957(5) 0.5814(3) 0.108(3) Uani 1 1 d . . .
H10A H 0.5778 1.2092 0.6047 0.129 Uiso 1 1 calc R . .
H10B H 0.5931 1.2224 0.5648 0.129 Uiso 1 1 calc R . .
C15 C 0.9343(8) 0.8766(5) 0.6936(3) 0.080(3) Uani 1 1 d . . .
H15 H 0.9768 0.8521 0.6835 0.096 Uiso 1 1 calc R . .
N305 N 0.4151(7) 0.8032(5) 0.8828(3) 0.106(3) Uani 1 1 d . . .
H30A H 0.4164 0.7640 0.8692 0.128 Uiso 1 1 calc R . .
H30B H 0.3947 0.8056 0.9047 0.128 Uiso 1 1 calc R . .
N306 N 0.4737(7) 0.8558(5) 0.8382(3) 0.100(3) Uani 1 1 d . . .
H30C H 0.4748 0.8164 0.8248 0.120 Uiso 1 1 calc R . .
H30D H 0.4929 0.8923 0.8297 0.120 Uiso 1 1 calc R . .
C203 C 0.8954(7) -0.0591(6) -0.0396(3) 0.081(3) Uani 1 1 d . . .
C31 C 1.0833(7) 1.2094(4) 0.7791(3) 0.077(3) Uani 1 1 d . . .
H31A H 1.1432 1.2297 0.7972 0.092 Uiso 1 1 calc R . .
H31B H 1.0829 1.2285 0.7553 0.092 Uiso 1 1 calc R . .
C19 C 0.4200(7) 0.9901(5) 0.7100(3) 0.077(3) Uani 1 1 d . . .
H19 H 0.3555 0.9702 0.6958 0.092 Uiso 1 1 calc R . .
C6 C 0.4997(8) 1.0970(6) 0.8145(3) 0.091(3) Uani 1 1 d . . .
H6A H 0.5001 1.0725 0.8361 0.109 Uiso 1 1 calc R . .
H6B H 0.4527 1.1213 0.8155 0.109 Uiso 1 1 calc R . .
N201 N 0.8999(7) -0.0064(5) -0.0942(3) 0.109(3) Uani 1 1 d . . .
H20A H 0.9122 -0.0034 -0.1175 0.130 Uiso 1 1 calc R . .
H20B H 0.8751 0.0227 -0.0822 0.130 Uiso 1 1 calc R . .
C26 C 0.5172(7) 1.0761(5) 0.6905(3) 0.078(3) Uani 1 1 d . . .
C11 C 1.0185(8) 1.0102(6) 0.8135(3) 0.085(3) Uani 1 1 d . . .
C20 C 0.4351(7) 1.0584(5) 0.7391(3) 0.083(3) Uani 1 1 d . . .
H20 H 0.3767 1.0697 0.7401 0.100 Uiso 1 1 calc R . .
C4 C 0.4481(9) 0.8790(5) 0.7238(3) 0.097(3) Uani 1 1 d . . .
H4A H 0.3895 0.8545 0.7055 0.116 Uiso 1 1 calc R . .
H4B H 0.4518 0.8605 0.7478 0.116 Uiso 1 1 calc R . .
N105 N 0.5973(6) 1.0958(4) 0.5965(3) 0.088(2) Uani 1 1 d . . .
H10C H 0.5854 1.1093 0.6197 0.106 Uiso 1 1 calc R . .
H10D H 0.6058 1.0556 0.5899 0.106 Uiso 1 1 calc R . .
C23 C 0.9408(7) 1.2615(5) 0.8488(3) 0.080(3) Uani 1 1 d . . .
H23 H 0.9617 1.3051 0.8691 0.096 Uiso 1 1 calc R . .
C16 C 0.8355(8) 0.8384(5) 0.6734(3) 0.088(3) Uani 1 1 d . . .
H16 H 0.8298 0.7943 0.6553 0.106 Uiso 1 1 calc R . .
C10 C 1.0579(8) 1.1252(5) 0.8575(3) 0.092(3) Uani 1 1 d . . .
H101 H 1.1193 1.1557 0.8681 0.110 Uiso 1 1 calc R . .
H102 H 1.0426 1.0998 0.8777 0.110 Uiso 1 1 calc R . .
C313 C 0.4444(8) 0.8599(5) 0.8700(4) 0.090(3) Uani 1 1 d . . .
C100 C 0.7017(9) 0.9264(6) 0.3602(3) 0.091(3) Uani 1 1 d . . .
C103 C 0.6893(8) 0.7950(5) 0.3193(3) 0.090(3) Uani 1 1 d . . .
N200 N 0.9536(7) -0.0956(5) -0.0948(3) 0.108(3) Uani 1 1 d . . .
H20C H 0.9663 -0.0932 -0.1180 0.130 Uiso 1 1 calc R . .
H20D H 0.9657 -0.1274 -0.0833 0.130 Uiso 1 1 calc R . .
C17 C 0.5946(8) 0.8284(5) 0.6558(3) 0.088(3) Uani 1 1 d . . .
H17 H 0.5730 0.7827 0.6376 0.106 Uiso 1 1 calc R . .
C28 C 0.6793(10) 1.2325(5) 0.7619(4) 0.088(3) Uani 1 1 d . . .
C1 C 0.8529(8) 0.8493(5) 0.7415(4) 0.087(3) Uani 1 1 d . . .
C36 C 0.6091(8) 0.9293(5) 0.6333(3) 0.078(3) Uani 1 1 d . . .
C2 C 0.7007(8) 0.7897(5) 0.7024(4) 0.096(3) Uani 1 1 d . . .
H2A H 0.6957 0.7734 0.7269 0.115 Uiso 1 1 calc R . .
H2B H 0.6882 0.7499 0.6802 0.115 Uiso 1 1 calc R . .
C30 C 0.9467(8) 1.2479(5) 0.7811(4) 0.079(3) Uani 1 1 d . . .
N300 N 0.2600(7) 1.1474(5) 1.1652(3) 0.112(3) Uani 1 1 d . . .
H30E H 0.2329 1.1552 1.1848 0.134 Uiso 1 1 calc R . .
H30F H 0.2833 1.1129 1.1621 0.134 Uiso 1 1 calc R . .
C18 C 0.5175(8) 0.8592(5) 0.6629(3) 0.086(3) Uani 1 1 d . . .
H18 H 0.4583 0.8284 0.6473 0.103 Uiso 1 1 calc R . .
C22 C 0.6997(8) 1.2474(6) 0.8309(3) 0.083(3) Uani 1 1 d . . .
H22 H 0.7052 1.2926 0.8477 0.100 Uiso 1 1 calc R . .
C13 C 1.1070(7) 1.0960(5) 0.7926(3) 0.082(3) Uani 1 1 d . . .
H13 H 1.1718 1.1187 0.8053 0.098 Uiso 1 1 calc R . .
C27 C 0.5184(8) 1.1800(5) 0.7384(3) 0.078(3) Uani 1 1 d . . .
H27A H 0.5263 1.2018 0.7160 0.093 Uiso 1 1 calc R . .
H27B H 0.4685 1.1927 0.7489 0.093 Uiso 1 1 calc R . .
C110 C 0.6700(9) 1.1656(6) 0.5164(3) 0.102(4) Uani 1 1 d . . .
H110 H 0.6828 1.2117 0.5292 0.123 Uiso 1 1 calc R . .
C9 C 0.9145(8) 1.1558(6) 0.8640(3) 0.082(3) Uani 1 1 d . . .
C25 C 0.4757(7) 0.9637(5) 0.6453(3) 0.079(3) Uani 1 1 d . . .
H25A H 0.4136 0.9344 0.6342 0.095 Uiso 1 1 calc R . .
H25B H 0.4918 0.9914 0.6263 0.095 Uiso 1 1 calc R . .
N206 N 0.7411(7) 0.2058(5) 0.2507(3) 0.117(3) Uani 1 1 d . . .
H20E H 0.7307 0.2410 0.2651 0.140 Uiso 1 1 calc R . .
H20F H 0.7411 0.1696 0.2601 0.140 Uiso 1 1 calc R . .
C34 C 0.8726(9) 0.9432(5) 0.6581(4) 0.083(3) Uani 1 1 d . . .
C105 C 0.7484(9) 0.9154(6) 0.3308(4) 0.110(4) Uani 1 1 d . . .
H105 H 0.7861 0.9524 0.3243 0.132 Uiso 1 1 calc R . .
C310 C 0.4991(10) 0.9817(7) 0.8927(4) 0.117(4) Uani 1 1 d . . .
H310 H 0.5439 0.9804 0.8777 0.141 Uiso 1 1 calc R . .
C29 C 0.8287(8) 1.2986(5) 0.8019(3) 0.086(3) Uani 1 1 d . . .
H29A H 0.8302 1.3155 0.7774 0.103 Uiso 1 1 calc R . .
H29B H 0.8369 1.3377 0.8240 0.103 Uiso 1 1 calc R . .
N100 N 0.7181(7) 0.9952(5) 0.3766(3) 0.105(3) Uani 1 1 d . . .
N301 N 0.2322(8) 1.2400(6) 1.1435(3) 0.128(4) Uani 1 1 d . . .
H30G H 0.2045 1.2499 1.1627 0.154 Uiso 1 1 calc R . .
H30H H 0.2379 1.2652 1.1262 0.154 Uiso 1 1 calc R . .
C5 C 0.4855(8) 0.9851(6) 0.7736(4) 0.087(3) Uani 1 1 d . . .
N101 N 0.6921(7) 1.0025(5) 0.4099(3) 0.105(3) Uani 1 1 d . . .
C109 C 0.6954(9) 1.1501(7) 0.4816(4) 0.107(4) Uani 1 1 d . . .
H109 H 0.7261 1.1842 0.4705 0.129 Uiso 1 1 calc R . .
C24 C 1.0188(8) 1.2315(5) 0.8408(3) 0.087(3) Uani 1 1 d . . .
H24 H 1.0781 1.2599 0.8578 0.104 Uiso 1 1 calc R . .
C111 C 0.6268(8) 1.1183(6) 0.5343(3) 0.091(3) Uani 1 1 d . . .
C101 C 0.6445(7) 0.8711(6) 0.3660(4) 0.096(3) Uani 1 1 d . . .
H10X H 0.6059 0.8770 0.3837 0.116 Uiso 1 1 calc R . .
C113 C 0.6023(8) 1.1358(6) 0.5716(3) 0.084(3) Uani 1 1 d . . .
C201 C 0.8562(9) -0.0111(6) 0.0204(3) 0.104(4) Uani 1 1 d . . .
H201 H 0.8469 0.0265 0.0372 0.125 Uiso 1 1 calc R . .
C102 C 0.6413(8) 0.8063(6) 0.3467(4) 0.101(3) Uani 1 1 d . . .
H10Y H 0.6039 0.7690 0.3531 0.121 Uiso 1 1 calc R . .
C104 C 0.7399(9) 0.8480(6) 0.3104(4) 0.103(4) Uani 1 1 d . . .
H104 H 0.7713 0.8410 0.2898 0.124 Uiso 1 1 calc R . .
C108 C 0.6749(8) 1.0835(5) 0.4632(3) 0.088(3) Uani 1 1 d . . .
C208 C 0.7303(10) 0.0183(9) 0.1721(4) 0.129(5) Uani 1 1 d . . .
H208 H 0.6984 -0.0242 0.1750 0.154 Uiso 1 1 calc R . .
C213 C 0.9181(7) -0.0533(6) -0.0779(3) 0.082(3) Uani 1 1 d . . .
C107 C 0.6357(9) 1.0320(7) 0.4785(4) 0.119(4) Uani 1 1 d . . .
H107 H 0.6259 0.9862 0.4656 0.143 Uiso 1 1 calc R . .
N102 N 0.7058(7) 1.0664(6) 0.4255(3) 0.122(3) Uani 1 1 d . . .
H10E H 0.7319 1.0979 0.4145 0.146 Uiso 1 1 calc R . .
C112 C 0.6082(8) 1.0524(8) 0.5179(4) 0.115(4) Uani 1 1 d . . .
H112 H 0.5790 1.0194 0.5302 0.138 Uiso 1 1 calc R . .
C205 C 0.8561(10) -0.1282(7) 0.0053(4) 0.121(4) Uani 1 1 d . . .
H205 H 0.8447 -0.1713 0.0114 0.146 Uiso 1 1 calc R . .
N202 N 0.8161(7) -0.0834(6) 0.0652(3) 0.109(3) Uani 1 1 d . . .
H202 H 0.7981 -0.1238 0.0695 0.131 Uiso 1 1 calc R . .
N302 N 0.4147(11) 1.1386(8) 0.9807(5) 0.168(6) Uani 1 1 d . . .
C8 C 0.8097(9) 1.2197(6) 0.8800(3) 0.102(4) Uani 1 1 d . . .
H8A H 0.8043 1.1917 0.8998 0.122 Uiso 1 1 calc R . .
H8B H 0.8251 1.2674 0.8944 0.122 Uiso 1 1 calc R . .
C202 C 0.8810(9) -0.0061(7) -0.0161(3) 0.113(4) Uani 1 1 d . . .
H20X H 0.8876 0.0353 -0.0242 0.135 Uiso 1 1 calc R . .
C312 C 0.4407(9) 0.9224(6) 0.8932(4) 0.099(3) Uani 1 1 d . . .
C35 C 0.7249(8) 0.8681(5) 0.6227(3) 0.087(3) Uani 1 1 d . . .
H35A H 0.7115 0.8202 0.6090 0.104 Uiso 1 1 calc R . .
H35B H 0.7336 0.8954 0.6028 0.104 Uiso 1 1 calc R . .
C106 C 0.6844(11) 0.7282(6) 0.2994(4) 0.129(5) Uani 1 1 d . . .
C307 C 0.4371(12) 1.0461(7) 0.9338(4) 0.118(4) Uani 1 1 d . . .
C200 C 0.8460(8) -0.0722(7) 0.0308(3) 0.100(4) Uani 1 1 d . . .
C304 C 0.3339(10) 1.2136(8) 1.0845(4) 0.141(5) Uani 1 1 d . . .
H304 H 0.3282 1.2581 1.0910 0.169 Uiso 1 1 calc R . .
C7 C 0.6596(10) 1.1435(7) 0.8481(4) 0.093(3) Uani 1 1 d . . .
C210 C 0.7660(10) 0.1391(10) 0.1910(4) 0.120(5) Uani 1 1 d . . .
N203 N 0.8172(7) -0.0290(7) 0.0900(3) 0.119(4) Uani 1 1 d . . .
N103 N 0.6729(10) 0.6796(5) 0.3174(3) 0.162(6) Uani 1 1 d . . .
H103 H 0.6729 0.6390 0.3053 0.194 Uiso 1 1 calc R . .
H10F H 0.6650 0.6869 0.3419 0.194 Uiso 1 1 calc R . .
C207 C 0.7828(10) 0.0230(10) 0.1449(4) 0.131(5) Uani 1 1 d . . .
C301 C 0.3498(12) 1.0805(11) 1.0634(4) 0.152(6) Uani 1 1 d . . .
H301 H 0.3547 1.0360 1.0553 0.182 Uiso 1 1 calc R . .
C209 C 0.7246(10) 0.0800(10) 0.1961(4) 0.125(5) Uani 1 1 d . . .
H209 H 0.6905 0.0780 0.2160 0.150 Uiso 1 1 calc R . .
C204 C 0.8830(10) -0.1184(7) -0.0283(4) 0.119(4) Uani 1 1 d . . .
H204 H 0.8938 -0.1553 -0.0449 0.143 Uiso 1 1 calc R . .
N204 N 0.7856(8) -0.0385(6) 0.1201(4) 0.125(4) Uani 1 1 d . . .
C311 C 0.3778(10) 0.9257(7) 0.9149(4) 0.122(4) Uani 1 1 d . . .
H311 H 0.3358 0.8857 0.9159 0.146 Uiso 1 1 calc R . .
C3 C 0.5919(8) 0.8481(5) 0.7235(4) 0.085(3) Uani 1 1 d . . .
C303 C 0.3109(9) 1.1714(10) 1.1068(3) 0.123(5) Uani 1 1 d . . .
C302 C 0.3168(9) 1.1007(9) 1.0968(4) 0.119(4) Uani 1 1 d . . .
H302 H 0.2987 1.0702 1.1127 0.143 Uiso 1 1 calc R . .
N104 N 0.6960(11) 0.7164(6) 0.2632(4) 0.174(6) Uani 1 1 d . . .
H10G H 0.6959 0.6757 0.2513 0.209 Uiso 1 1 calc R . .
H10H H 0.7039 0.7493 0.2506 0.209 Uiso 1 1 calc R . .
C206 C 0.8258(10) 0.0842(8) 0.1390(4) 0.130(5) Uani 1 1 d . . .
H206 H 0.8569 0.0864 0.1181 0.156 Uiso 1 1 calc R . .
C309 C 0.4959(13) 1.0395(11) 0.9120(5) 0.160(7) Uani 1 1 d . . .
H309 H 0.5380 1.0789 0.9103 0.192 Uiso 1 1 calc R . .
C308 C 0.3745(12) 0.9917(9) 0.9370(5) 0.151(6) Uani 1 1 d . . .
H308 H 0.3312 0.9958 0.9525 0.181 Uiso 1 1 calc R . .
C306 C 0.2658(9) 1.1866(7) 1.1409(4) 0.108(4) Uani 1 1 d . . .
C305 C 0.3693(11) 1.1910(9) 1.0483(4) 0.131(5) Uani 1 1 d . . .
H305 H 0.3864 1.2189 1.0309 0.157 Uiso 1 1 calc R . .
N304 N 0.4307(11) 1.1177(7) 0.9484(5) 0.190(7) Uani 1 1 d . . .
H30I H 0.4389 1.1457 0.9327 0.228 Uiso 1 1 calc R . .
N205 N 0.7571(8) 0.2587(7) 0.2005(4) 0.150(5) Uani 1 1 d . . .
H20G H 0.7469 0.2946 0.2142 0.180 Uiso 1 1 calc R . .
H20H H 0.7676 0.2582 0.1767 0.180 Uiso 1 1 calc R . .
N303 N 0.3974(9) 1.0941(7) 1.0004(4) 0.144(4) Uani 1 1 d . . .
C300 C 0.3737(10) 1.1273(11) 1.0436(6) 0.143(5) Uani 1 1 d . . .
C211 C 0.8231(10) 0.1430(10) 0.1639(5) 0.151(6) Uani 1 1 d . . .
H211 H 0.8594 0.1854 0.1628 0.182 Uiso 1 1 calc R . .
C212 C 0.7566(9) 0.2072(10) 0.2152(4) 0.128(5) Uani 1 1 d . . .
O19 O 0.5191(5) 0.2813(3) 0.1715(2) 0.089(2) Uani 1 1 d . . .
N41 N 0.4387(6) 0.3440(4) 0.2014(3) 0.090(3) Uani 1 1 d . . .
O17 O 0.5178(6) 0.5688(4) 0.2303(2) 0.108(2) Uani 1 1 d . . .
O24 O 0.5648(5) 0.2687(4) 0.2703(2) 0.101(2) Uani 1 1 d . . .
N29 N 0.5538(7) 0.4561(4) 0.3467(3) 0.095(3) Uani 1 1 d . . .
O18 O 0.5501(5) 0.5520(4) 0.3247(2) 0.102(2) Uani 1 1 d . . .
O14 O 0.9479(5) 0.6440(4) 0.3488(2) 0.102(2) Uani 1 1 d . . .
O20 O 0.6969(6) 0.3351(4) 0.1348(2) 0.112(3) Uani 1 1 d . . .
O15 O 0.8965(6) 0.6519(4) 0.2539(3) 0.110(2) Uani 1 1 d . . .
N40 N 0.4659(7) 0.3323(4) 0.2693(3) 0.094(3) Uani 1 1 d . . .
O16 O 0.6855(6) 0.6245(4) 0.1916(2) 0.108(3) Uani 1 1 d . . .
N25 N 1.0314(7) 0.5797(5) 0.3194(4) 0.121(4) Uani 1 1 d . . .
N42 N 0.4800(7) 0.3678(4) 0.1472(3) 0.098(3) Uani 1 1 d . . .
O13 O 0.7697(6) 0.5918(4) 0.3851(2) 0.107(2) Uani 1 1 d . . .
N31 N 0.4311(6) 0.4592(4) 0.2234(3) 0.095(3) Uani 1 1 d . . .
N43 N 0.6161(9) 0.4121(5) 0.1250(3) 0.105(3) Uani 1 1 d . . .
N32 N 0.4850(7) 0.4854(4) 0.1723(3) 0.097(3) Uani 1 1 d . . .
N26 N 0.9823(8) 0.5550(5) 0.3707(4) 0.114(3) Uani 1 1 d . . .
N38 N 0.7026(9) 0.3689(5) 0.3645(3) 0.099(3) Uani 1 1 d . . .
N30 N 0.4585(7) 0.4501(4) 0.2929(3) 0.093(3) Uani 1 1 d . . .
O23 O 0.7716(6) 0.3001(5) 0.3316(3) 0.120(3) Uani 1 1 d . . .
N34 N 0.7579(8) 0.5591(5) 0.1559(3) 0.104(3) Uani 1 1 d . . .
O22 O 0.9408(7) 0.3567(4) 0.2898(3) 0.128(3) Uani 1 1 d . . .
N46 N 1.0086(11) 0.4794(6) 0.2304(5) 0.140(6) Uani 1 1 d . . .
N44 N 0.7652(10) 0.4429(5) 0.1313(4) 0.142(5) Uani 1 1 d . . .
N28 N 0.7015(8) 0.4828(5) 0.3893(3) 0.101(3) Uani 1 1 d . . .
C56 C 0.7340(11) 0.5031(7) 0.1235(4) 0.120(5) Uani 1 1 d . . .
H56 H 0.7533 0.5166 0.0998 0.145 Uiso 1 1 calc R . .
C66 C 0.5337(9) 0.3093(6) 0.2876(4) 0.090(3) Uani 1 1 d . . .
N35 N 0.9090(8) 0.5864(5) 0.1963(4) 0.116(4) Uani 1 1 d . . .
C55 C 0.6308(11) 0.4775(5) 0.1155(3) 0.109(4) Uani 1 1 d . . .
H55 H 0.6013 0.4749 0.0875 0.131 Uiso 1 1 calc R . .
N36 N 1.0022(10) 0.5905(5) 0.2544(5) 0.120(4) Uani 1 1 d . . .
N45 N 0.9121(9) 0.4693(5) 0.1738(5) 0.133(4) Uani 1 1 d . . .
C67 C 0.4153(9) 0.3035(5) 0.2295(4) 0.095(3) Uani 1 1 d . . .
H67A H 0.3504 0.2969 0.2292 0.114 Uiso 1 1 calc R . .
H67B H 0.4248 0.2586 0.2207 0.114 Uiso 1 1 calc R . .
N27 N 0.8503(8) 0.5159(4) 0.3969(3) 0.104(3) Uani 1 1 d . . .
C68 C 0.4860(8) 0.3264(5) 0.1730(3) 0.086(3) Uani 1 1 d . . .
C45 C 0.6858(12) 0.5753(7) 0.1674(4) 0.103(4) Uani 1 1 d . . .
O21 O 0.9138(7) 0.3708(4) 0.1921(4) 0.161(4) Uani 1 1 d . . .
N37 N 0.8470(11) 0.3980(6) 0.3759(4) 0.119(4) Uani 1 1 d . . .
C54 C 0.4337(8) 0.4163(5) 0.1577(3) 0.094(3) Uani 1 1 d . . .
H54 H 0.3822 0.4122 0.1354 0.112 Uiso 1 1 calc R . .
N47 N 1.0288(8) 0.4660(6) 0.2951(5) 0.134(4) Uani 1 1 d . . .
N39 N 0.5498(8) 0.3378(5) 0.3267(3) 0.106(3) Uani 1 1 d . . .
C49 C 0.8311(12) 0.4492(6) 0.4044(3) 0.114(4) Uani 1 1 d . . .
H49 H 0.8607 0.4495 0.4320 0.137 Uiso 1 1 calc R . .
C52 C 0.4374(9) 0.3815(5) 0.2978(3) 0.097(3) Uani 1 1 d . . .
H52 H 0.3728 0.3646 0.2987 0.117 Uiso 1 1 calc R . .
C53 C 0.3983(9) 0.3989(5) 0.1942(4) 0.097(3) Uani 1 1 d . . .
H53 H 0.3311 0.3834 0.1880 0.117 Uiso 1 1 calc R . .
N33 N 0.6105(9) 0.5284(5) 0.1436(3) 0.102(3) Uani 1 1 d . . .
C44 C 0.5226(11) 0.5288(5) 0.1473(3) 0.111(4) Uani 1 1 d . . .
H44A H 0.4825 0.5144 0.1206 0.133 Uiso 1 1 calc R . .
H44B H 0.5226 0.5756 0.1586 0.133 Uiso 1 1 calc R . .
C47 C 1.0508(10) 0.6207(6) 0.2927(6) 0.124(5) Uani 1 1 d . . .
H47A H 1.0368 0.6640 0.3015 0.148 Uiso 1 1 calc R . .
H47B H 1.1160 0.6307 0.2931 0.148 Uiso 1 1 calc R . .
C69 C 0.5278(9) 0.3643(5) 0.1152(3) 0.099(4) Uani 1 1 d . . .
H69A H 0.5347 0.3182 0.1079 0.119 Uiso 1 1 calc R . .
H69B H 0.4909 0.3726 0.0917 0.119 Uiso 1 1 calc R . .
C41 C 0.5228(9) 0.4901(6) 0.3215(4) 0.092(3) Uani 1 1 d . . .
C39 C 0.7745(10) 0.5361(6) 0.3899(3) 0.100(4) Uani 1 1 d . . .
C57 C 0.9600(11) 0.5397(6) 0.1853(5) 0.125(5) Uani 1 1 d . . .
H57 H 0.9930 0.5530 0.1648 0.150 Uiso 1 1 calc R . .
C46 C 0.9341(12) 0.6117(6) 0.2360(6) 0.119(5) Uani 1 1 d . . .
C64 C 0.7712(12) 0.3508(7) 0.3547(4) 0.105(4) Uani 1 1 d . . .
C42 C 0.4074(9) 0.4737(6) 0.2616(4) 0.108(4) Uani 1 1 d . . .
H42A H 0.3424 0.4525 0.2583 0.130 Uiso 1 1 calc R . .
H42B H 0.4176 0.5230 0.2703 0.130 Uiso 1 1 calc R . .
C43 C 0.4814(9) 0.5104(6) 0.2108(4) 0.106(4) Uani 1 1 d . . .
N48 N 0.9788(8) 0.4401(6) 0.3478(5) 0.139(4) Uani 1 1 d . . .
C37 C 0.9841(10) 0.5974(6) 0.3464(4) 0.110(4) Uani 1 1 d . . .
C40 C 0.6114(11) 0.4878(6) 0.3859(3) 0.111(4) Uani 1 1 d . . .
H40A H 0.6125 0.5360 0.3921 0.133 Uiso 1 1 calc R . .
H40B H 0.5849 0.4668 0.4057 0.133 Uiso 1 1 calc R . .
C58 C 1.0246(12) 0.5436(7) 0.2227(6) 0.133(5) Uani 1 1 d . . .
H58 H 1.0883 0.5605 0.2205 0.159 Uiso 1 1 calc R . .
C50 C 0.7267(11) 0.4251(6) 0.3971(4) 0.106(4) Uani 1 1 d . . .
H50 H 0.7069 0.4124 0.4210 0.128 Uiso 1 1 calc R . .
C70 C 0.6924(11) 0.3910(7) 0.1306(4) 0.111(4) Uani 1 1 d . . .
C51 C 0.5000(9) 0.3874(6) 0.3368(4) 0.104(4) Uani 1 1 d . . .
H51 H 0.4660 0.3771 0.3575 0.124 Uiso 1 1 calc R . .
C61 C 1.0540(11) 0.4525(7) 0.2590(6) 0.138(6) Uani 1 1 d . . .
H61A H 1.0406 0.4032 0.2492 0.166 Uiso 1 1 calc R . .
H61B H 1.1198 0.4718 0.2631 0.166 Uiso 1 1 calc R . .
C59 C 1.0715(11) 0.5270(8) 0.3280(5) 0.134(5) Uani 1 1 d . . .
H59 H 1.1388 0.5405 0.3336 0.161 Uiso 1 1 calc R . .
C65 C 0.6158(11) 0.3205(5) 0.3528(4) 0.113(4) Uani 1 1 d . . .
H65A H 0.6231 0.2767 0.3399 0.136 Uiso 1 1 calc R . .
H65B H 0.5934 0.3145 0.3770 0.136 Uiso 1 1 calc R . .
C38 C 0.9390(10) 0.5605(6) 0.4039(4) 0.119(5) Uani 1 1 d . . .
H38A H 0.9776 0.5517 0.4267 0.143 Uiso 1 1 calc R . .
H38B H 0.9351 0.6073 0.4115 0.143 Uiso 1 1 calc R . .
C62 C 0.9797(11) 0.4137(8) 0.3085(6) 0.130(5) Uani 1 1 d . . .
C72 C 0.9510(16) 0.4374(10) 0.2027(8) 0.156(9) Uani 1 1 d . . .
C60 C 1.0329(10) 0.5096(6) 0.3628(5) 0.131(5) Uani 1 1 d . . .
H60 H 1.0818 0.5142 0.3863 0.157 Uiso 1 1 calc R . .
C63 C 0.9359(15) 0.3949(7) 0.3730(5) 0.153(7) Uani 1 1 d . . .
H63A H 0.9340 0.3477 0.3616 0.183 Uiso 1 1 calc R . .
H63B H 0.9747 0.4080 0.4001 0.183 Uiso 1 1 calc R . .
C71 C 0.8535(14) 0.4388(7) 0.1333(6) 0.156(7) Uani 1 1 d . . .
H71A H 0.8791 0.4622 0.1141 0.187 Uiso 1 1 calc R . .
H71B H 0.8531 0.3909 0.1257 0.187 Uiso 1 1 calc R . .
N13A N 0.9226(6) 0.7748(4) 0.3418(2) 0.080(2) Uani 1 1 d . . .
H13A H 0.9218 0.7338 0.3301 0.096 Uiso 1 1 calc R . .
H13B H 0.9396 0.8086 0.3307 0.096 Uiso 1 1 calc R . .
N8A N 0.7950(6) 1.2177(4) 0.6657(2) 0.092(3) Uani 1 1 d . . .
H8A1 H 0.7837 1.2250 0.6895 0.110 Uiso 1 1 calc R . .
H8A2 H 0.7938 1.2480 0.6514 0.110 Uiso 1 1 calc R . .
N9A N 0.8151(6) 1.1177(5) 0.6728(3) 0.097(3) Uani 1 1 d . . .
H9A1 H 0.8037 1.1255 0.6966 0.117 Uiso 1 1 calc R . .
H9A2 H 0.8276 1.0799 0.6635 0.117 Uiso 1 1 calc R . .
N14A N 0.8730(6) 0.7328(5) 0.3916(3) 0.102(3) Uani 1 1 d . . .
H14A H 0.8728 0.6923 0.3793 0.122 Uiso 1 1 calc R . .
H14B H 0.8565 0.7388 0.4144 0.122 Uiso 1 1 calc R . .
C125 C 0.9016(8) 0.8526(5) 0.3975(3) 0.084(3) Uani 1 1 d . . .
C128 C 0.8985(7) 0.7854(5) 0.3755(3) 0.082(3) Uani 1 1 d . . .
C124 C 0.9631(8) 0.9092(5) 0.3924(3) 0.087(3) Uani 1 1 d . . .
H124 H 1.0022 0.9022 0.3750 0.105 Uiso 1 1 calc R . .
C117 C 0.8716(8) 1.1998(7) 0.5973(3) 0.109(4) Uani 1 1 d . . .
H117 H 0.8813 1.2448 0.6115 0.131 Uiso 1 1 calc R . .
C126 C 0.8500(8) 0.8632(6) 0.4236(4) 0.107(4) Uani 1 1 d . . .
H126 H 0.8083 0.8266 0.4286 0.128 Uiso 1 1 calc R . .
C122 C 0.9204(10) 0.9818(6) 0.4351(4) 0.112(4) Uani 1 1 d . . .
C115 C 0.8792(9) 1.1328(8) 0.5427(4) 0.101(4) Uani 1 1 d . . .
C118 C 0.8317(8) 1.1482(6) 0.6137(3) 0.086(3) Uani 1 1 d . . .
C127 C 0.8592(11) 0.9307(9) 0.4435(4) 0.137(5) Uani 1 1 d . . .
H127 H 0.8240 0.9402 0.4622 0.165 Uiso 1 1 calc R . .
C123 C 0.9693(9) 0.9707(7) 0.4102(4) 0.110(4) Uani 1 1 d . . .
H123 H 1.0101 1.0074 0.4048 0.132 Uiso 1 1 calc R . .
N12A N 0.9254(11) 1.0552(7) 0.4543(5) 0.164(5) Uani 1 1 d . . .
C119 C 0.8074(8) 1.0859(8) 0.5914(4) 0.111(4) Uani 1 1 d . . .
H119 H 0.7724 1.0498 0.5998 0.133 Uiso 1 1 calc R . .
C120 C 0.8360(10) 1.0737(8) 0.5531(4) 0.135(6) Uani 1 1 d . . .
H120 H 0.8261 1.0299 0.5371 0.162 Uiso 1 1 calc R . .
C116 C 0.8972(10) 1.1904(8) 0.5628(5) 0.125(4) Uani 1 1 d . . .
H116 H 0.9287 1.2275 0.5541 0.150 Uiso 1 1 calc R . .
C121 C 0.8135(8) 1.1618(5) 0.6515(3) 0.081(3) Uani 1 1 d . . .
N11A N 0.8957(8) 1.0555(9) 0.4869(5) 0.162(6) Uani 1 1 d . . .
N10A N 0.9080(9) 1.1197(7) 0.5028(4) 0.154(5) Uani 1 1 d . . .
H10I H 0.9307 1.1522 0.4917 0.185 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1X N34 1.437(16) . ?
C1X N35 1.455(17) . ?
O42W O42A 1.17(3) . ?
O68W O68A 1.67(7) . ?
O11 C28 1.256(12) . ?
O4 C5 1.234(12) . ?
N4 C11 1.355(12) . ?
N4 C12 1.441(12) . ?
N4 C14 1.471(12) . ?
O7 C32 1.224(10) . ?
N19 C34 1.362(14) . ?
N19 C15 1.413(12) . ?
N19 C33 1.443(12) . ?
O1 C11 1.248(12) . ?
O12 C30 1.223(11) . ?
N2 C9 1.375(13) . ?
N2 C24 1.459(12) . ?
N2 C10 1.490(13) . ?
N14 C28 1.374(14) . ?
N14 C29 1.445(13) . ?
N14 C22 1.451(12) . ?
O6 C9 1.197(11) . ?
N17 C32 1.350(11) . ?
N17 C13 1.465(12) . ?
N17 C31 1.499(11) . ?
N13 C28 1.355(14) . ?
N13 C27 1.388(12) . ?
N13 C21 1.475(12) . ?
O8 C34 1.225(11) . ?
O9 C36 1.233(11) . ?
O10 C26 1.210(11) . ?
O2 C1 1.243(13) . ?
N11 C7 1.348(15) . ?
N11 C21 1.416(12) . ?
N11 C6 1.481(14) . ?
N10 C5 1.371(12) . ?
N10 C6 1.426(12) . ?
N10 C20 1.460(12) . ?
N18 C32 1.377(11) . ?
N18 C33 1.430(12) . ?
N18 C14 1.461(12) . ?
O3 C3 1.198(12) . ?
N9 C5 1.383(14) . ?
N9 C4 1.432(13) . ?
N9 C19 1.439(12) . ?
N24 C26 1.369(12) . ?
N24 C20 1.449(12) . ?
N24 C27 1.469(12) . ?
O5 C7 1.226(13) . ?
N15 C30 1.382(13) . ?
N15 C29 1.436(12) . ?
N15 C23 1.462(12) . ?
N20 C34 1.343(13) . ?
N20 C16 1.436(12) . ?
N20 C35 1.447(13) . ?
N3 C11 1.365(13) . ?
N3 C13 1.431(12) . ?
N3 C10 1.461(12) . ?
N16 C30 1.358(13) . ?
N16 C31 1.426(12) . ?
N16 C24 1.470(12) . ?
N23 C26 1.365(12) . ?
N23 C19 1.453(11) . ?
N23 C25 1.482(12) . ?
N1 C9 1.331(13) . ?
N1 C23 1.432(13) . ?
N1 C8 1.462(14) . ?
N12 C22 1.385(12) . ?
N12 C7 1.388(15) . ?
N12 C8 1.424(14) . ?
C14 C13 1.527(13) . ?
N21 C36 1.362(12) . ?
N21 C35 1.465(12) . ?
N21 C17 1.466(12) . ?
N22 C36 1.350(13) . ?
N22 C25 1.437(12) . ?
N22 C18 1.462(12) . ?
N8 C3 1.365(13) . ?
N8 C18 1.422(12) . ?
N8 C4 1.488(13) . ?
N5 C1 1.375(13) . ?
N5 C15 1.452(12) . ?
N5 C12 1.458(13) . ?
N7 C3 1.368(13) . ?
N7 C17 1.407(13) . ?
N7 C2 1.457(13) . ?
N6 C1 1.357(14) . ?
N6 C2 1.431(13) . ?
N6 C16 1.489(13) . ?
C21 C22 1.556(15) . ?
N106 C113 1.313(13) . ?
C15 C16 1.544(15) . ?
N305 C313 1.355(13) . ?
N306 C313 1.278(13) . ?
C203 C202 1.348(15) . ?
C203 C204 1.355(15) . ?
C203 C213 1.471(14) . ?
C19 C20 1.545(14) . ?
N201 C213 1.287(13) . ?
N105 C113 1.315(12) . ?
C23 C24 1.540(14) . ?
C313 C312 1.432(16) . ?
C100 C101 1.362(15) . ?
C100 C105 1.380(16) . ?
C100 N100 1.399(13) . ?
C103 C104 1.329(15) . ?
C103 C102 1.340(15) . ?
C103 C106 1.427(16) . ?
N200 C213 1.264(12) . ?
C17 C18 1.530(15) . ?
N300 C306 1.287(14) . ?
C110 C109 1.359(15) . ?
C110 C111 1.376(15) . ?
N206 C212 1.317(15) . ?
C105 C104 1.430(16) . ?
C310 C309 1.29(2) . ?
C310 C312 1.367(17) . ?
N100 N101 1.301(12) . ?
N301 C306 1.338(16) . ?
N101 N102 1.306(13) . ?
C109 C108 1.367(15) . ?
C111 C112 1.342(16) . ?
C111 C113 1.438(15) . ?
C101 C102 1.391(15) . ?
C201 C200 1.378(15) . ?
C201 C202 1.420(15) . ?
C108 C107 1.361(16) . ?
C108 N102 1.498(15) . ?
C208 C207 1.365(18) . ?
C208 C209 1.443(19) . ?
C107 C112 1.539(18) . ?
C205 C204 1.354(16) . ?
C205 C200 1.400(17) . ?
N202 N203 1.300(14) . ?
N202 C200 1.407(14) . ?
N302 N304 1.232(16) . ?
N302 N303 1.265(15) . ?
C312 C311 1.350(17) . ?
C106 N103 1.289(15) . ?
C106 N104 1.306(15) . ?
C307 C309 1.31(2) . ?
C307 C308 1.36(2) . ?
C307 N304 1.530(18) . ?
C304 C303 1.315(18) . ?
C304 C305 1.52(2) . ?
C210 C209 1.319(19) . ?
C210 C211 1.413(19) . ?
C210 C212 1.58(2) . ?
N203 N204 1.273(13) . ?
C207 C206 1.374(19) . ?
C207 N204 1.43(2) . ?
C301 C300 1.32(2) . ?
C301 C302 1.400(17) . ?
C311 C308 1.477(18) . ?
C303 C302 1.49(2) . ?
C303 C306 1.514(19) . ?
C206 C211 1.39(2) . ?
C305 C300 1.34(2) . ?
N205 C212 1.277(17) . ?
N303 C300 1.69(2) . ?
O19 C68 1.177(11) . ?
N41 C68 1.389(13) . ?
N41 C67 1.455(12) . ?
N41 C53 1.476(13) . ?
O17 C43 1.238(14) . ?
O24 C66 1.200(13) . ?
N29 C41 1.332(14) . ?
N29 C51 1.436(14) . ?
N29 C40 1.455(15) . ?
O18 C41 1.247(12) . ?
O14 C37 1.234(14) . ?
O20 C70 1.225(14) . ?
O15 C46 1.272(15) . ?
N40 C66 1.373(14) . ?
N40 C67 1.431(14) . ?
N40 C52 1.502(13) . ?
O16 C45 1.217(14) . ?
N25 C37 1.354(16) . ?
N25 C47 1.407(17) . ?
N25 C59 1.444(16) . ?
N42 C68 1.370(13) . ?
N42 C54 1.410(13) . ?
N42 C69 1.457(13) . ?
O13 C39 1.227(12) . ?
N31 C43 1.366(14) . ?
N31 C53 1.404(13) . ?
N31 C42 1.453(14) . ?
N43 C70 1.362(17) . ?
N43 C55 1.446(13) . ?
N43 C69 1.450(15) . ?
N32 C43 1.377(15) . ?
N32 C54 1.436(13) . ?
N32 C44 1.472(13) . ?
N26 C37 1.340(15) . ?
N26 C60 1.392(15) . ?
N26 C38 1.448(17) . ?
N38 C64 1.296(17) . ?
N38 C50 1.419(14) . ?
N38 C65 1.437(16) . ?
N30 C41 1.300(14) . ?
N30 C52 1.449(13) . ?
N30 C42 1.476(14) . ?
O23 C64 1.217(15) . ?
N34 C45 1.353(16) . ?
N34 C56 1.411(15) . ?
O22 C62 1.214(18) . ?
N46 C72 1.25(3) . ?
N46 C58 1.394(19) . ?
N46 C61 1.41(2) . ?
N44 C70 1.374(16) . ?
N44 C71 1.395(19) . ?
N44 C56 1.506(18) . ?
N28 C39 1.395(15) . ?
N28 C50 1.413(14) . ?
N28 C40 1.425(16) . ?
C56 C55 1.538(18) . ?
C66 N39 1.354(14) . ?
N35 C46 1.355(18) . ?
N35 C57 1.440(16) . ?
C55 N33 1.448(14) . ?
N36 C46 1.357(18) . ?
N36 C47 1.384(17) . ?
N36 C58 1.494(17) . ?
N45 C57 1.441(16) . ?
N45 C72 1.44(2) . ?
N45 C71 1.49(2) . ?
N27 C39 1.349(15) . ?
N27 C38 1.435(16) . ?
N27 C49 1.443(14) . ?
C45 N33 1.373(16) . ?
O21 C72 1.34(2) . ?
N37 C64 1.354(16) . ?
N37 C63 1.43(2) . ?
N37 C49 1.429(15) . ?
C54 C53 1.549(15) . ?
N47 C62 1.390(18) . ?
N47 C61 1.393(18) . ?
N47 C59 1.49(2) . ?
N39 C65 1.419(15) . ?
N39 C51 1.466(14) . ?
C49 C50 1.556(18) . ?
C52 C51 1.510(16) . ?
N33 C44 1.407(16) . ?
C57 C58 1.49(2) . ?
N48 C62 1.400(19) . ?
N48 C60 1.457(17) . ?
N48 C63 1.53(2) . ?
C59 C60 1.520(19) . ?
N13A C128 1.302(12) . ?
N8A C121 1.304(12) . ?
N9A C121 1.293(11) . ?
N14A C128 1.338(12) . ?
C125 C126 1.343(15) . ?
C125 C124 1.406(15) . ?
C125 C128 1.467(14) . ?
C124 C123 1.303(14) . ?
C117 C116 1.336(17) . ?
C117 C118 1.390(15) . ?
C126 C127 1.424(18) . ?
C122 C123 1.283(17) . ?
C122 C127 1.373(18) . ?
C122 N12A 1.545(18) . ?
C115 C116 1.227(17) . ?
C115 C120 1.41(2) . ?
C115 N10A 1.541(17) . ?
C118 C119 1.327(15) . ?
C118 C121 1.401(14) . ?
N12A N11A 1.307(17) . ?
C119 C120 1.489(19) . ?
N11A N10A 1.318(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N34 C1X N35 113.8(10) . . ?
C11 N4 C12 124.0(8) . . ?
C11 N4 C14 109.9(8) . . ?
C12 N4 C14 124.4(8) . . ?
C34 N19 C15 111.9(10) . . ?
C34 N19 C33 120.2(8) . . ?
C15 N19 C33 125.5(10) . . ?
C9 N2 C24 112.7(9) . . ?
C9 N2 C10 122.1(8) . . ?
C24 N2 C10 122.3(9) . . ?
C28 N14 C29 121.4(9) . . ?
C28 N14 C22 112.4(9) . . ?
C29 N14 C22 121.2(9) . . ?
C32 N17 C13 111.8(7) . . ?
C32 N17 C31 121.9(7) . . ?
C13 N17 C31 122.9(8) . . ?
C28 N13 C27 124.8(9) . . ?
C28 N13 C21 110.8(10) . . ?
C27 N13 C21 124.3(9) . . ?
C7 N11 C21 113.6(11) . . ?
C7 N11 C6 120.7(10) . . ?
C21 N11 C6 123.5(10) . . ?
C5 N10 C6 123.3(9) . . ?
C5 N10 C20 109.9(9) . . ?
C6 N10 C20 126.6(8) . . ?
C32 N18 C33 122.7(8) . . ?
C32 N18 C14 110.9(8) . . ?
C33 N18 C14 126.5(7) . . ?
C5 N9 C4 121.0(9) . . ?
C5 N9 C19 111.0(8) . . ?
C4 N9 C19 128.0(9) . . ?
C26 N24 C20 112.0(8) . . ?
C26 N24 C27 123.0(8) . . ?
C20 N24 C27 124.9(8) . . ?
C30 N15 C29 123.6(8) . . ?
C30 N15 C23 112.7(8) . . ?
C29 N15 C23 123.6(8) . . ?
C34 N20 C16 113.4(10) . . ?
C34 N20 C35 122.8(9) . . ?
C16 N20 C35 122.8(9) . . ?
C11 N3 C13 112.0(8) . . ?
C11 N3 C10 124.1(9) . . ?
C13 N3 C10 123.5(8) . . ?
C30 N16 C31 124.3(8) . . ?
C30 N16 C24 111.1(8) . . ?
C31 N16 C24 124.3(9) . . ?
C26 N23 C19 113.7(8) . . ?
C26 N23 C25 120.3(8) . . ?
C19 N23 C25 123.7(8) . . ?
C9 N1 C23 115.2(9) . . ?
C9 N1 C8 120.1(9) . . ?
C23 N1 C8 123.0(8) . . ?
C22 N12 C7 115.1(10) . . ?
C22 N12 C8 122.9(10) . . ?
C7 N12 C8 122.0(10) . . ?
N18 C14 N4 114.5(8) . . ?
N18 C14 C13 104.2(7) . . ?
N4 C14 C13 104.1(8) . . ?
C36 N21 C35 123.5(9) . . ?
C36 N21 C17 113.5(9) . . ?
C35 N21 C17 122.2(8) . . ?
C36 N22 C25 122.0(8) . . ?
C36 N22 C18 111.1(8) . . ?
C25 N22 C18 125.2(9) . . ?
C3 N8 C18 113.2(9) . . ?
C3 N8 C4 121.0(9) . . ?
C18 N8 C4 124.3(10) . . ?
C1 N5 C15 112.7(10) . . ?
C1 N5 C12 124.4(10) . . ?
C15 N5 C12 122.9(9) . . ?
C3 N7 C17 115.8(9) . . ?
C3 N7 C2 120.5(9) . . ?
C17 N7 C2 122.0(10) . . ?
C1 N6 C2 123.1(9) . . ?
C1 N6 C16 109.7(10) . . ?
C2 N6 C16 124.1(10) . . ?
N11 C21 N13 114.5(8) . . ?
N11 C21 C22 103.5(9) . . ?
N13 C21 C22 104.1(8) . . ?
O7 C32 N17 125.3(8) . . ?
O7 C32 N18 125.3(9) . . ?
N17 C32 N18 109.3(8) . . ?
N18 C33 N19 113.4(8) . . ?
N4 C12 N5 113.9(8) . . ?
N19 C15 N5 115.9(8) . . ?
N19 C15 C16 104.6(9) . . ?
N5 C15 C16 102.4(8) . . ?
C202 C203 C204 118.7(11) . . ?
C202 C203 C213 120.1(10) . . ?
C204 C203 C213 121.1(11) . . ?
N16 C31 N17 112.7(8) . . ?
N9 C19 N23 113.3(8) . . ?
N9 C19 C20 104.0(8) . . ?
N23 C19 C20 101.8(8) . . ?
N10 C6 N11 113.3(8) . . ?
O10 C26 N23 128.0(10) . . ?
O10 C26 N24 124.2(9) . . ?
N23 C26 N24 107.7(9) . . ?
O1 C11 N4 124.8(10) . . ?
O1 C11 N3 125.1(10) . . ?
N4 C11 N3 110.0(9) . . ?
N24 C20 N10 114.3(9) . . ?
N24 C20 C19 104.5(8) . . ?
N10 C20 C19 104.6(7) . . ?
N9 C4 N8 113.0(9) . . ?
N1 C23 N15 113.0(9) . . ?
N1 C23 C24 102.8(8) . . ?
N15 C23 C24 102.2(8) . . ?
N20 C16 N6 112.1(8) . . ?
N20 C16 C15 101.7(8) . . ?
N6 C16 C15 104.4(8) . . ?
N3 C10 N2 111.9(8) . . ?
N306 C313 N305 119.4(10) . . ?
N306 C313 C312 122.8(11) . . ?
N305 C313 C312 117.8(11) . . ?
C101 C100 C105 116.6(10) . . ?
C101 C100 N100 131.9(12) . . ?
C105 C100 N100 111.4(12) . . ?
C104 C103 C102 117.9(11) . . ?
C104 C103 C106 120.8(12) . . ?
C102 C103 C106 121.3(11) . . ?
N7 C17 N21 115.2(9) . . ?
N7 C17 C18 101.6(9) . . ?
N21 C17 C18 101.1(8) . . ?
O11 C28 N13 126.5(12) . . ?
O11 C28 N14 123.8(12) . . ?
N13 C28 N14 109.6(10) . . ?
O2 C1 N6 126.2(10) . . ?
O2 C1 N5 123.9(12) . . ?
N6 C1 N5 109.8(11) . . ?
O9 C36 N22 126.5(9) . . ?
O9 C36 N21 125.1(11) . . ?
N22 C36 N21 108.4(9) . . ?
N6 C2 N7 111.5(8) . . ?
O12 C30 N16 126.2(10) . . ?
O12 C30 N15 124.8(11) . . ?
N16 C30 N15 108.9(9) . . ?
N8 C18 N22 114.7(8) . . ?
N8 C18 C17 104.4(9) . . ?
N22 C18 C17 105.4(8) . . ?
N12 C22 N14 115.4(8) . . ?
N12 C22 C21 101.9(9) . . ?
N14 C22 C21 102.3(8) . . ?
N3 C13 N17 115.3(8) . . ?
N3 C13 C14 103.8(8) . . ?
N17 C13 C14 103.4(8) . . ?
N13 C27 N24 114.2(8) . . ?
C109 C110 C111 123.9(12) . . ?
O6 C9 N1 130.2(10) . . ?
O6 C9 N2 123.1(11) . . ?
N1 C9 N2 106.7(9) . . ?
N22 C25 N23 112.2(8) . . ?
O8 C34 N20 125.1(12) . . ?
O8 C34 N19 126.7(11) . . ?
N20 C34 N19 108.2(10) . . ?
C100 C105 C104 119.7(12) . . ?
C309 C310 C312 122.6(17) . . ?
N15 C29 N14 113.6(8) . . ?
N101 N100 C100 108.8(10) . . ?
O4 C5 N10 122.2(12) . . ?
O4 C5 N9 127.4(10) . . ?
N10 C5 N9 110.4(9) . . ?
N100 N101 N102 110.0(11) . . ?
C110 C109 C108 117.4(12) . . ?
N2 C24 N16 113.0(8) . . ?
N2 C24 C23 102.4(9) . . ?
N16 C24 C23 105.0(8) . . ?
C112 C111 C110 120.7(12) . . ?
C112 C111 C113 116.3(12) . . ?
C110 C111 C113 123.0(11) . . ?
C100 C101 C102 121.6(11) . . ?
N106 C113 N105 120.1(9) . . ?
N106 C113 C111 117.2(10) . . ?
N105 C113 C111 122.6(11) . . ?
C200 C201 C202 117.7(11) . . ?
C103 C102 C101 122.0(11) . . ?
C103 C104 C105 121.9(13) . . ?
C107 C108 C109 124.4(12) . . ?
C107 C108 N102 118.0(10) . . ?
C109 C108 N102 117.3(11) . . ?
C207 C208 C209 118.1(16) . . ?
N200 C213 N201 121.0(10) . . ?
N200 C213 C203 119.3(11) . . ?
N201 C213 C203 119.8(10) . . ?
C108 C107 C112 115.9(12) . . ?
N101 N102 C108 116.7(10) . . ?
C111 C112 C107 117.6(12) . . ?
C204 C205 C200 117.4(12) . . ?
N203 N202 C200 114.5(10) . . ?
N304 N302 N303 114.1(16) . . ?
N12 C8 N1 114.9(9) . . ?
C203 C202 C201 121.1(11) . . ?
C311 C312 C310 117.4(13) . . ?
C311 C312 C313 121.9(13) . . ?
C310 C312 C313 120.6(14) . . ?
N20 C35 N21 113.7(8) . . ?
N103 C106 N104 119.2(12) . . ?
N103 C106 C103 120.8(13) . . ?
N104 C106 C103 119.9(12) . . ?
C309 C307 C308 121.3(15) . . ?
C309 C307 N304 116.4(17) . . ?
C308 C307 N304 121.3(15) . . ?
C201 C200 C205 121.0(10) . . ?
C201 C200 N202 121.9(12) . . ?
C205 C200 N202 116.8(11) . . ?
C303 C304 C305 119.9(16) . . ?
O5 C7 N11 127.3(13) . . ?
O5 C7 N12 127.1(13) . . ?
N11 C7 N12 105.5(11) . . ?
C209 C210 C211 120.1(17) . . ?
C209 C210 C212 122.1(12) . . ?
C211 C210 C212 117.8(17) . . ?
N204 N203 N202 115.1(12) . . ?
C208 C207 C206 121.5(19) . . ?
C208 C207 N204 117.6(15) . . ?
C206 C207 N204 120.6(13) . . ?
C300 C301 C302 115.8(19) . . ?
C210 C209 C208 121.0(14) . . ?
C205 C204 C203 123.9(12) . . ?
N203 N204 C207 112.5(12) . . ?
C312 C311 C308 119.9(14) . . ?
O3 C3 N8 126.5(12) . . ?
O3 C3 N7 128.5(12) . . ?
N8 C3 N7 104.9(10) . . ?
C304 C303 C302 121.4(15) . . ?
C304 C303 C306 123.8(18) . . ?
C302 C303 C306 114.3(13) . . ?
C301 C302 C303 118.1(15) . . ?
C207 C206 C211 119.3(15) . . ?
C310 C309 C307 123(2) . . ?
C307 C308 C311 115.9(13) . . ?
N300 C306 N301 123.5(13) . . ?
N300 C306 C303 119.0(14) . . ?
N301 C306 C303 117.4(13) . . ?
C300 C305 C304 112.4(14) . . ?
N302 N304 C307 124.1(15) . . ?
N302 N303 C300 110.5(13) . . ?
C301 C300 C305 132.3(19) . . ?
C301 C300 N303 111.2(16) . . ?
C305 C300 N303 115.5(16) . . ?
C206 C211 C210 119.5(16) . . ?
N205 C212 N206 122.0(16) . . ?
N205 C212 C210 122.6(13) . . ?
N206 C212 C210 115.2(14) . . ?
C68 N41 C67 123.3(8) . . ?
C68 N41 C53 112.1(8) . . ?
C67 N41 C53 123.3(9) . . ?
C41 N29 C51 110.6(11) . . ?
C41 N29 C40 123.7(10) . . ?
C51 N29 C40 122.4(10) . . ?
C66 N40 C67 124.0(9) . . ?
C66 N40 C52 112.7(10) . . ?
C67 N40 C52 122.2(10) . . ?
C37 N25 C47 119.2(11) . . ?
C37 N25 C59 111.8(12) . . ?
C47 N25 C59 127.6(12) . . ?
C68 N42 C54 114.0(9) . . ?
C68 N42 C69 120.0(10) . . ?
C54 N42 C69 125.6(9) . . ?
C43 N31 C53 113.1(10) . . ?
C43 N31 C42 119.1(11) . . ?
C53 N31 C42 127.2(10) . . ?
C70 N43 C55 113.0(12) . . ?
C70 N43 C69 120.9(10) . . ?
C55 N43 C69 122.5(12) . . ?
C43 N32 C54 112.3(9) . . ?
C43 N32 C44 122.5(9) . . ?
C54 N32 C44 124.2(9) . . ?
C37 N26 C60 113.0(13) . . ?
C37 N26 C38 122.7(12) . . ?
C60 N26 C38 124.0(12) . . ?
C64 N38 C50 113.5(13) . . ?
C64 N38 C65 118.7(12) . . ?
C50 N38 C65 123.6(13) . . ?
C41 N30 C52 112.0(10) . . ?
C41 N30 C42 123.4(10) . . ?
C52 N30 C42 124.4(11) . . ?
C45 N34 C56 113.2(12) . . ?
C45 N34 C1X 118.9(12) . . ?
C56 N34 C1X 125.8(12) . . ?
C72 N46 C58 110.9(19) . . ?
C72 N46 C61 115.7(16) . . ?
C58 N46 C61 132.5(17) . . ?
C70 N44 C71 125.8(13) . . ?
C70 N44 C56 109.9(13) . . ?
C71 N44 C56 123.7(11) . . ?
C39 N28 C50 113.4(12) . . ?
C39 N28 C40 123.8(10) . . ?
C50 N28 C40 122.4(11) . . ?
N34 C56 N44 115.7(12) . . ?
N34 C56 C55 105.1(10) . . ?
N44 C56 C55 103.4(10) . . ?
O24 C66 N39 130.4(12) . . ?
O24 C66 N40 123.2(11) . . ?
N39 C66 N40 106.2(12) . . ?
C46 N35 C57 109.0(14) . . ?
C46 N35 C1X 124.2(13) . . ?
C57 N35 C1X 126.8(14) . . ?
N43 C55 N33 114.5(9) . . ?
N43 C55 C56 103.4(12) . . ?
N33 C55 C56 101.1(10) . . ?
C46 N36 C47 123.2(13) . . ?
C46 N36 C58 106.0(15) . . ?
C47 N36 C58 129.2(15) . . ?
C57 N45 C72 106.9(16) . . ?
C57 N45 C71 121.2(15) . . ?
C72 N45 C71 129.8(15) . . ?
N40 C67 N41 114.1(9) . . ?
C39 N27 C38 123.1(10) . . ?
C39 N27 C49 111.0(12) . . ?
C38 N27 C49 124.7(12) . . ?
O19 C68 N42 129.0(11) . . ?
O19 C68 N41 123.9(9) . . ?
N42 C68 N41 106.9(10) . . ?
O16 C45 N34 127.7(15) . . ?
O16 C45 N33 125.3(15) . . ?
N34 C45 N33 106.8(13) . . ?
C64 N37 C63 124.1(14) . . ?
C64 N37 C49 113.9(14) . . ?
C63 N37 C49 121.9(14) . . ?
N42 C54 N32 118.2(10) . . ?
N42 C54 C53 104.8(8) . . ?
N32 C54 C53 102.7(9) . . ?
C62 N47 C61 119.8(15) . . ?
C62 N47 C59 111.5(15) . . ?
C61 N47 C59 125.9(12) . . ?
C66 N39 C65 117.8(11) . . ?
C66 N39 C51 114.7(11) . . ?
C65 N39 C51 127.4(10) . . ?
N37 C49 N27 115.9(11) . . ?
N37 C49 C50 100.2(11) . . ?
N27 C49 C50 105.1(10) . . ?
N30 C52 N40 115.6(9) . . ?
N30 C52 C51 102.4(10) . . ?
N40 C52 C51 102.8(10) . . ?
N31 C53 N41 115.7(10) . . ?
N31 C53 C54 104.4(9) . . ?
N41 C53 C54 101.9(9) . . ?
C45 N33 C44 122.8(12) . . ?
C45 N33 C55 113.5(12) . . ?
C44 N33 C55 123.7(12) . . ?
N33 C44 N32 114.8(10) . . ?
N36 C47 N25 112.1(12) . . ?
N43 C69 N42 113.8(9) . . ?
O18 C41 N30 123.7(13) . . ?
O18 C41 N29 125.5(13) . . ?
N30 C41 N29 110.8(10) . . ?
O13 C39 N27 126.4(13) . . ?
O13 C39 N28 125.3(13) . . ?
N27 C39 N28 108.3(11) . . ?
N35 C57 N45 116.9(12) . . ?
N35 C57 C58 105.1(13) . . ?
N45 C57 C58 102.3(14) . . ?
O15 C46 N35 122.2(18) . . ?
O15 C46 N36 123.8(17) . . ?
N35 C46 N36 114.1(14) . . ?
O23 C64 N38 128.4(15) . . ?
O23 C64 N37 123.4(17) . . ?
N38 C64 N37 108.1(14) . . ?
N31 C42 N30 114.2(9) . . ?
O17 C43 N31 126.7(13) . . ?
O17 C43 N32 125.8(11) . . ?
N31 C43 N32 107.5(11) . . ?
C62 N48 C60 113.2(14) . . ?
C62 N48 C63 121.0(13) . . ?
C60 N48 C63 125.1(15) . . ?
O14 C37 N26 125.0(15) . . ?
O14 C37 N25 127.0(13) . . ?
N26 C37 N25 108.0(13) . . ?
N28 C40 N29 113.8(10) . . ?
N46 C58 C57 107.9(15) . . ?
N46 C58 N36 109.7(13) . . ?
C57 C58 N36 105.7(13) . . ?
N28 C50 N38 115.7(11) . . ?
N28 C50 C49 101.9(10) . . ?
N38 C50 C49 103.6(11) . . ?
O20 C70 N43 126.1(13) . . ?
O20 C70 N44 124.6(16) . . ?
N43 C70 N44 109.3(13) . . ?
N29 C51 N39 114.1(10) . . ?
N29 C51 C52 103.7(10) . . ?
N39 C51 C52 103.2(9) . . ?
N47 C61 N46 111.9(12) . . ?
N25 C59 N47 107.8(13) . . ?
N25 C59 C60 102.0(11) . . ?
N47 C59 C60 104.1(12) . . ?
N39 C65 N38 114.8(9) . . ?
N27 C38 N26 115.3(11) . . ?
O22 C62 N47 128.0(18) . . ?
O22 C62 N48 125.2(16) . . ?
N47 C62 N48 106.7(16) . . ?
N46 C72 O21 138(2) . . ?
N46 C72 N45 111.6(16) . . ?
O21 C72 N45 110(2) . . ?
N26 C60 N48 113.5(12) . . ?
N26 C60 C59 104.8(11) . . ?
N48 C60 C59 103.9(14) . . ?
N37 C63 N48 114.1(11) . . ?
N44 C71 N45 112.5(12) . . ?
C126 C125 C124 117.5(11) . . ?
C126 C125 C128 123.2(11) . . ?
C124 C125 C128 119.2(10) . . ?
N13A C128 N14A 118.4(9) . . ?
N13A C128 C125 123.0(9) . . ?
N14A C128 C125 118.5(10) . . ?
C123 C124 C125 123.2(12) . . ?
C116 C117 C118 124.4(14) . . ?
C125 C126 C127 118.4(12) . . ?
C123 C122 C127 122.3(13) . . ?
C123 C122 N12A 119.1(13) . . ?
C127 C122 N12A 118.5(14) . . ?
C116 C115 C120 125.8(14) . . ?
C116 C115 N10A 120.3(14) . . ?
C120 C115 N10A 113.8(13) . . ?
C119 C118 C117 117.5(11) . . ?
C119 C118 C121 121.3(11) . . ?
C117 C118 C121 121.1(11) . . ?
C122 C127 C126 118.4(11) . . ?
C122 C123 C124 120.0(14) . . ?
N11A N12A C122 108.2(13) . . ?
C118 C119 C120 118.7(13) . . ?
C115 C120 C119 114.2(12) . . ?
C115 C116 C117 118.6(15) . . ?
N9A C121 N8A 119.4(9) . . ?
N9A C121 C118 118.9(10) . . ?
N8A C121 C118 121.7(9) . . ?
N12A N11A N10A 104.5(18) . . ?
N11A N10A C115 114.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        56.62
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.116
