# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1948423'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT183_5                   
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT184_5                   
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT185_5                   
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Data not available
;
# Added during the CSD deposition process: Tuesday 08 October 2019 06:50 PM
# end Validation Reply Form

_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 O14, 4(C6 H7 N)'
_chemical_formula_sum            'C64 H64 N4 O14'
_chemical_formula_weight         1113.19
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   32.4701(18)
_cell_length_b                   16.2657(9)
_cell_length_c                   10.7306(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5667.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    .
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      .
_cell_measurement_theta_min      .
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.9043.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            71058
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         27.849
_diffrn_reflns_theta_min         2.464
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8994
_reflns_number_total             10394
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 3749 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10394
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+1.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0988
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9A), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C47(H47), C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
  C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69)
2.c Tetrahedral OH refined with riding coordinates:
 O7(H7), O9(H9), O12(H12), O13(H13)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C64(H64A,H64B,H64C), C70(H70A,H70B,
 H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46874(9) 0.85782(19) 0.2401(3) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.48146(10) 0.77890(19) 0.2093(3) 0.0312(7) Uani 1 1 d . . . . .
H2 H 0.507021 0.759129 0.240160 0.037 Uiso 1 1 calc R . . . .
C3 C 0.45759(10) 0.72832(19) 0.1342(3) 0.0304(7) Uani 1 1 d . . . . .
C4 C 0.41978(10) 0.75593(19) 0.0912(3) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.403465 0.721180 0.039913 0.037 Uiso 1 1 calc R . . . .
C5 C 0.40542(9) 0.83406(18) 0.1222(3) 0.0262(7) Uani 1 1 d . . . . .
C6 C 0.43110(10) 0.88479(18) 0.1940(3) 0.0247(6) Uani 1 1 d . . . . .
C7 C 0.36276(9) 0.86219(19) 0.0851(3) 0.0276(7) Uani 1 1 d . . . . .
H7A H 0.355275 0.837468 0.003877 0.033 Uiso 1 1 calc R . . . .
H7B H 0.362593 0.922716 0.075390 0.033 Uiso 1 1 calc R . . . .
C8 C 0.33116(9) 0.83724(18) 0.1830(3) 0.0258(7) Uani 1 1 d . . . . .
C9 C 0.31685(9) 0.75713(19) 0.1849(3) 0.0257(6) Uani 1 1 d . . . . .
H9A H 0.326720 0.718886 0.125017 0.031 Uiso 1 1 calc R . . . .
C10 C 0.28816(9) 0.73186(19) 0.2734(3) 0.0261(7) Uani 1 1 d . . . . .
C11 C 0.27639(9) 0.78632(19) 0.3661(3) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.257562 0.768521 0.428319 0.031 Uiso 1 1 calc R . . . .
C12 C 0.29135(9) 0.86607(19) 0.3705(3) 0.0258(7) Uani 1 1 d . . . . .
C13 C 0.31657(9) 0.89213(19) 0.2728(3) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.28363(9) 0.92016(19) 0.4836(3) 0.0274(7) Uani 1 1 d . . . . .
H14A H 0.289051 0.978416 0.462486 0.033 Uiso 1 1 calc R . . . .
H14B H 0.254582 0.915122 0.510515 0.033 Uiso 1 1 calc R . . . .
C15 C 0.31202(9) 0.89275(18) 0.5871(3) 0.0260(7) Uani 1 1 d . . . . .
C16 C 0.30529(9) 0.81780(19) 0.6450(3) 0.0277(7) Uani 1 1 d . . . . .
H16 H 0.281293 0.787271 0.624413 0.033 Uiso 1 1 calc R . . . .
C17 C 0.33245(9) 0.78613(19) 0.7317(3) 0.0269(7) Uani 1 1 d . . . . .
C18 C 0.36801(10) 0.82998(19) 0.7598(3) 0.0278(7) Uani 1 1 d . . . . .
H18 H 0.387341 0.807471 0.816868 0.033 Uiso 1 1 calc R . . . .
C19 C 0.37579(10) 0.90617(19) 0.7060(3) 0.0263(7) Uani 1 1 d . . . . .
C20 C 0.34671(9) 0.93816(18) 0.6230(3) 0.0269(7) Uani 1 1 d . . . . .
C21 C 0.41665(10) 0.9488(2) 0.7306(3) 0.0300(7) Uani 1 1 d . . . . .
H21A H 0.414634 1.007349 0.706048 0.036 Uiso 1 1 calc R . . . .
H21B H 0.423045 0.946482 0.820748 0.036 Uiso 1 1 calc R . . . .
C22 C 0.45084(9) 0.90773(18) 0.6576(3) 0.0262(7) Uani 1 1 d . . . . .
C23 C 0.47247(9) 0.84187(19) 0.7072(3) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.467258 0.825123 0.790577 0.032 Uiso 1 1 calc R . . . .
C24 C 0.50155(9) 0.80020(18) 0.6370(3) 0.0281(7) Uani 1 1 d . . . . .
C25 C 0.50818(10) 0.82266(19) 0.5142(3) 0.0305(7) Uani 1 1 d . . . . .
H25 H 0.527121 0.792118 0.465062 0.037 Uiso 1 1 calc R . . . .
C26 C 0.48766(10) 0.88899(18) 0.4613(3) 0.0270(7) Uani 1 1 d . . . . .
C27 C 0.46002(10) 0.93248(18) 0.5360(3) 0.0254(7) Uani 1 1 d . . . . .
C28 C 0.49476(10) 0.91079(19) 0.3261(3) 0.0285(7) Uani 1 1 d . . . . .
H28A H 0.524240 0.903113 0.305626 0.034 Uiso 1 1 calc R . . . .
H28B H 0.487838 0.969397 0.312677 0.034 Uiso 1 1 calc R . . . .
C29 C 0.47110(10) 0.6425(2) 0.1035(4) 0.0376(8) Uani 1 1 d . . . . .
C30 C 0.27036(10) 0.6478(2) 0.2743(3) 0.0310(7) Uani 1 1 d . . . . .
C31 C 0.32327(10) 0.7042(2) 0.7870(3) 0.0311(7) Uani 1 1 d . . . . .
C32 C 0.52695(10) 0.73272(19) 0.6903(3) 0.0307(7) Uani 1 1 d . . . . .
C33 C 0.42796(11) 1.0245(2) 0.1357(4) 0.0431(9) Uani 1 1 d . . . . .
H33A H 0.426909 1.002411 0.049776 0.052 Uiso 1 1 calc R . . . .
H33B H 0.456304 1.043952 0.152450 0.052 Uiso 1 1 calc R . . . .
C34 C 0.39778(14) 1.0942(2) 0.1500(5) 0.0573(12) Uani 1 1 d . . . . .
H34A H 0.391228 1.101940 0.239312 0.069 Uiso 1 1 calc R . . . .
H34B H 0.410375 1.145669 0.118693 0.069 Uiso 1 1 calc R . . . .
C35 C 0.32396(14) 1.0972(2) 0.1422(5) 0.0641(14) Uani 1 1 d . . . . .
H35A H 0.306576 1.129748 0.084761 0.077 Uiso 1 1 calc R . . . .
H35B H 0.329096 1.130588 0.217749 0.077 Uiso 1 1 calc R . . . .
C36 C 0.30187(12) 1.0192(2) 0.1776(5) 0.0531(12) Uani 1 1 d . . . . .
H36A H 0.274883 1.032381 0.215571 0.064 Uiso 1 1 calc R . . . .
H36B H 0.297017 0.985092 0.102584 0.064 Uiso 1 1 calc R . . . .
C37 C 0.34422(12) 1.0824(2) 0.6489(5) 0.0481(10) Uani 1 1 d . . . . .
H37A H 0.354088 1.071150 0.734542 0.058 Uiso 1 1 calc R . . . .
H37B H 0.314166 1.092481 0.652178 0.058 Uiso 1 1 calc R . . . .
C38 C 0.36600(12) 1.1562(2) 0.5962(5) 0.0517(11) Uani 1 1 d . . . . .
H38A H 0.359707 1.161143 0.506208 0.062 Uiso 1 1 calc R . . . .
H38B H 0.356078 1.206567 0.638335 0.062 Uiso 1 1 calc R . . . .
C39 C 0.43336(14) 1.1470(2) 0.5039(4) 0.0490(10) Uani 1 1 d . . . . .
H39A H 0.449283 1.198715 0.497127 0.059 Uiso 1 1 calc R . . . .
H39B H 0.415105 1.142963 0.430243 0.059 Uiso 1 1 calc R . . . .
C40 C 0.46220(11) 1.07563(19) 0.5056(4) 0.0361(8) Uani 1 1 d . . . . .
H40A H 0.482921 1.082078 0.438646 0.043 Uiso 1 1 calc R . . . .
H40B H 0.476908 1.073973 0.586410 0.043 Uiso 1 1 calc R . . . .
C47 C 0.29973(11) 0.3851(2) 0.2381(4) 0.0381(8) Uani 1 1 d . . . . .
H47 H 0.319121 0.393957 0.173130 0.046 Uiso 1 1 calc R . . . .
C48 C 0.30031(11) 0.3103(2) 0.2998(4) 0.0392(9) Uani 1 1 d . . . . .
H48 H 0.319864 0.269489 0.277240 0.047 Uiso 1 1 calc R . . . .
C49 C 0.27236(10) 0.2952(2) 0.3943(3) 0.0334(8) Uani 1 1 d . . . . .
C50 C 0.24529(11) 0.3585(2) 0.4224(3) 0.0339(8) Uani 1 1 d . . . . .
H50 H 0.225812 0.351597 0.487608 0.041 Uiso 1 1 calc R . . . .
C51 C 0.24632(11) 0.4311(2) 0.3570(3) 0.0349(8) Uani 1 1 d . . . . .
H51 H 0.227095 0.472937 0.377620 0.042 Uiso 1 1 calc R . . . .
C52 C 0.27140(12) 0.2156(2) 0.4654(4) 0.0443(9) Uani 1 1 d . . . . .
H52A H 0.288304 0.174658 0.422195 0.066 Uiso 1 1 calc GR . . . .
H52B H 0.242949 0.195820 0.470958 0.066 Uiso 1 1 calc GR . . . .
H52C H 0.282308 0.224485 0.549506 0.066 Uiso 1 1 calc GR . . . .
C53 C 0.31759(11) 0.4746(2) 0.8526(3) 0.0379(8) Uani 1 1 d . . . . .
H53 H 0.294262 0.499968 0.815588 0.046 Uiso 1 1 calc R . . . .
C54 C 0.32020(11) 0.3897(2) 0.8514(4) 0.0433(9) Uani 1 1 d . . . . .
H54 H 0.299100 0.358051 0.813184 0.052 Uiso 1 1 calc R . . . .
C55 C 0.35347(13) 0.3509(2) 0.9058(4) 0.0437(9) Uani 1 1 d . . . . .
C56 C 0.38322(12) 0.4008(2) 0.9579(4) 0.0462(9) Uani 1 1 d . . . . .
H56 H 0.406854 0.377184 0.995828 0.055 Uiso 1 1 calc R . . . .
C57 C 0.37865(12) 0.4847(2) 0.9548(4) 0.0428(9) Uani 1 1 d . . . . .
H57 H 0.399554 0.517790 0.991227 0.051 Uiso 1 1 calc R . . . .
C58 C 0.35769(19) 0.2589(3) 0.9093(5) 0.0786(16) Uani 1 1 d . . . . .
H58A H 0.381643 0.242252 0.859806 0.118 Uiso 1 1 calc GR . . . .
H58B H 0.332797 0.233574 0.874724 0.118 Uiso 1 1 calc GR . . . .
H58C H 0.361376 0.240797 0.995733 0.118 Uiso 1 1 calc GR . . . .
C59 C 0.59060(11) 0.6178(3) 1.0035(4) 0.0443(9) Uani 1 1 d . . . . .
H59 H 0.580312 0.658110 1.059504 0.053 Uiso 1 1 calc R . . . .
C60 C 0.62090(12) 0.5649(2) 1.0445(4) 0.0440(9) Uani 1 1 d . . . . .
H60 H 0.631109 0.569569 1.127192 0.053 Uiso 1 1 calc R . . . .
C61 C 0.63661(10) 0.5048(2) 0.9656(4) 0.0385(8) Uani 1 1 d . . . . .
C62 C 0.62041(11) 0.5017(2) 0.8466(4) 0.0412(9) Uani 1 1 d . . . . .
H62 H 0.630162 0.461996 0.788861 0.049 Uiso 1 1 calc R . . . .
C63 C 0.58995(11) 0.5567(2) 0.8117(4) 0.0418(9) Uani 1 1 d . . . . .
H63 H 0.579055 0.553259 0.729686 0.050 Uiso 1 1 calc R . . . .
C64 C 0.66928(11) 0.4462(2) 1.0093(4) 0.0471(10) Uani 1 1 d . . . . .
H64A H 0.667412 0.394974 0.961607 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.665290 0.434501 1.098028 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.696486 0.470978 0.996667 0.071 Uiso 1 1 calc GR . . . .
C65 C 0.55092(11) 0.4259(2) 0.1938(4) 0.0377(8) Uani 1 1 d . . . . .
H65 H 0.553727 0.441101 0.278886 0.045 Uiso 1 1 calc R . . . .
C66 C 0.57344(10) 0.3601(2) 0.1500(3) 0.0324(8) Uani 1 1 d . . . . .
H66 H 0.591464 0.331237 0.204232 0.039 Uiso 1 1 calc R . . . .
C67 C 0.56971(10) 0.33634(18) 0.0266(3) 0.0297(7) Uani 1 1 d . . . . .
C68 C 0.54201(10) 0.37958(19) -0.0465(4) 0.0352(8) Uani 1 1 d . . . . .
H68 H 0.537711 0.364400 -0.130970 0.042 Uiso 1 1 calc R . . . .
C69 C 0.52070(11) 0.4449(2) 0.0044(4) 0.0392(9) Uani 1 1 d . . . . .
H69 H 0.501830 0.473931 -0.046958 0.047 Uiso 1 1 calc R . . . .
C70 C 0.59497(10) 0.2674(2) -0.0278(4) 0.0346(8) Uani 1 1 d . . . . .
H70A H 0.582942 0.214501 -0.003528 0.052 Uiso 1 1 calc GR . . . .
H70B H 0.623257 0.270902 0.003626 0.052 Uiso 1 1 calc GR . . . .
H70C H 0.595141 0.271936 -0.118853 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.52533(9) 0.46914(16) 0.1218(3) 0.0379(7) Uani 1 1 d . . . . .
N2 N 0.27345(9) 0.44501(17) 0.2651(3) 0.0333(6) Uani 1 1 d . . . . .
N3 N 0.34631(9) 0.52201(18) 0.9033(3) 0.0356(7) Uani 1 1 d . . . . .
N4 N 0.57517(9) 0.6146(2) 0.8886(3) 0.0419(7) Uani 1 1 d . . . . .
O1 O 0.41674(7) 0.96187(13) 0.2233(2) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.32736(7) 0.97432(14) 0.2665(2) 0.0391(6) Uani 1 1 d . . . . .
O3 O 0.35299(7) 1.01403(13) 0.5693(2) 0.0334(5) Uani 1 1 d . . . . .
O4 O 0.44005(7) 1.00029(13) 0.4879(2) 0.0314(5) Uani 1 1 d . . . . .
O5 O 0.36161(7) 1.07829(14) 0.0841(2) 0.0352(5) Uani 1 1 d . . . . .
O6 O 0.40938(7) 1.14856(14) 0.6131(2) 0.0355(5) Uani 1 1 d . . . . .
O7 O 0.50260(7) 0.61727(14) 0.1697(2) 0.0387(6) Uani 1 1 d . . . . .
H7 H 0.508870 0.569183 0.148354 0.046 Uiso 1 1 calc R . . . .
O8 O 0.45337(8) 0.60056(15) 0.0269(3) 0.0530(8) Uani 1 1 d . . . . .
O9 O 0.28887(8) 0.59659(13) 0.1960(2) 0.0384(6) Uani 1 1 d . . . . .
H9 H 0.277622 0.550169 0.200199 0.046 Uiso 1 1 calc R . . . .
O10 O 0.24172(7) 0.62865(14) 0.3409(2) 0.0379(6) Uani 1 1 d . . . . .
O11 O 0.29422(7) 0.66200(14) 0.7535(2) 0.0362(6) Uani 1 1 d . . . . .
O12 O 0.34977(7) 0.68052(14) 0.8730(2) 0.0357(5) Uani 1 1 d . . . . .
H12 H 0.342923 0.634094 0.900271 0.043 Uiso 1 1 calc R . . . .
O13 O 0.52016(7) 0.71782(15) 0.8083(2) 0.0377(6) Uani 1 1 d . . . . .
H13 H 0.535468 0.679274 0.832184 0.045 Uiso 1 1 calc R . . . .
O14 O 0.55231(8) 0.69574(15) 0.6285(3) 0.0493(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(4) . ?
C1 C6 1.390(5) . ?
C1 C28 1.519(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C3 C4 1.387(5) . ?
C3 C29 1.499(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.404(4) . ?
C5 C7 1.512(4) . ?
C6 O1 1.374(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.524(4) . ?
C8 C9 1.383(4) . ?
C8 C13 1.396(4) . ?
C9 H9A 0.9500 . ?
C9 C10 1.393(4) . ?
C10 C11 1.386(5) . ?
C10 C30 1.484(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 C13 1.397(4) . ?
C12 C14 1.519(4) . ?
C13 O2 1.384(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(4) . ?
C15 C16 1.386(4) . ?
C15 C20 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 C18 1.390(4) . ?
C17 C31 1.489(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 C20 1.399(5) . ?
C19 C21 1.520(4) . ?
C20 O3 1.377(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 C25 1.385(5) . ?
C24 C32 1.487(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 C27 1.396(4) . ?
C26 C28 1.511(5) . ?
C27 O4 1.380(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O7 1.311(4) . ?
C29 O8 1.214(4) . ?
C30 O9 1.328(4) . ?
C30 O10 1.213(4) . ?
C31 O11 1.220(4) . ?
C31 O12 1.319(4) . ?
C32 O13 1.308(4) . ?
C32 O14 1.217(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.507(6) . ?
C33 O1 1.433(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O5 1.395(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(5) . ?
C35 O5 1.406(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.458(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.503(6) . ?
C37 O3 1.432(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O6 1.426(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.492(5) . ?
C39 O6 1.407(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O4 1.434(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C47 N2 1.327(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(5) . ?
C49 C50 1.387(5) . ?
C49 C52 1.502(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(5) . ?
C51 H51 0.9500 . ?
C51 N2 1.342(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.384(5) . ?
C53 N3 1.327(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(5) . ?
C55 C56 1.380(6) . ?
C55 C58 1.504(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.373(5) . ?
C57 H57 0.9500 . ?
C57 N3 1.333(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.379(5) . ?
C59 N4 1.332(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.390(6) . ?
C61 C62 1.382(6) . ?
C61 C64 1.501(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(5) . ?
C63 H63 0.9500 . ?
C63 N4 1.341(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 0.9500 . ?
C65 C66 1.379(5) . ?
C65 N1 1.335(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(5) . ?
C67 C68 1.385(5) . ?
C67 C70 1.507(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.381(5) . ?
C69 H69 0.9500 . ?
C69 N1 1.328(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O7 H7 0.8400 . ?
O9 H9 0.8400 . ?
O12 H12 0.8400 . ?
O13 H13 0.8400 . ?

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
C2 C1 C6 117.9(3) . . ?
C2 C1 C28 120.2(3) . . ?
C6 C1 C28 121.8(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C29 121.1(3) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C29 119.2(3) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C7 121.3(3) . . ?
C6 C5 C7 120.7(3) . . ?
C1 C6 C5 122.2(3) . . ?
O1 C6 C1 120.3(3) . . ?
O1 C6 C5 117.4(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 C8 110.8(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 C13 118.6(3) . . ?
C13 C8 C7 122.3(3) . . ?
C8 C9 H9A 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C30 122.5(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C30 118.5(3) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 C14 120.7(3) . . ?
C13 C12 C14 121.4(3) . . ?
C8 C13 C12 121.5(3) . . ?
O2 C13 C8 119.9(3) . . ?
O2 C13 C12 118.6(3) . . ?
C12 C14 H14A 110.0 . . ?
C12 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 C12 108.4(2) . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 C20 117.9(3) . . ?
C20 C15 C14 122.5(3) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 C31 118.3(3) . . ?
C18 C17 C31 122.6(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C20 118.2(3) . . ?
C18 C19 C21 119.6(3) . . ?
C20 C19 C21 122.0(3) . . ?
C19 C20 C15 121.5(3) . . ?
O3 C20 C15 118.5(3) . . ?
O3 C20 C19 120.0(3) . . ?
C19 C21 H21A 109.6 . . ?
C19 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C19 110.4(2) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 C27 118.2(3) . . ?
C27 C22 C21 120.8(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C32 122.0(3) . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 C32 118.3(3) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 117.9(3) . . ?
C25 C26 C28 120.0(3) . . ?
C27 C26 C28 122.0(3) . . ?
C26 C27 C22 121.8(3) . . ?
O4 C27 C22 118.7(3) . . ?
O4 C27 C26 119.5(3) . . ?
C1 C28 H28A 109.3 . . ?
C1 C28 H28B 109.3 . . ?
C26 C28 C1 111.4(3) . . ?
C26 C28 H28A 109.3 . . ?
C26 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
O7 C29 C3 113.6(3) . . ?
O8 C29 C3 122.3(3) . . ?
O8 C29 O7 124.1(3) . . ?
O9 C30 C10 113.4(3) . . ?
O10 C30 C10 122.6(3) . . ?
O10 C30 O9 123.9(3) . . ?
O11 C31 C17 122.7(3) . . ?
O11 C31 O12 123.1(3) . . ?
O12 C31 C17 114.1(3) . . ?
O13 C32 C24 114.6(3) . . ?
O14 C32 C24 122.0(3) . . ?
O14 C32 O13 123.4(3) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O1 C33 H33A 110.2 . . ?
O1 C33 H33B 110.2 . . ?
O1 C33 C34 107.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
O5 C34 C33 110.9(3) . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O5 C35 H35A 109.7 . . ?
O5 C35 H35B 109.7 . . ?
O5 C35 C36 110.0(3) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
O2 C36 C35 108.4(4) . . ?
O2 C36 H36A 110.0 . . ?
O2 C36 H36B 110.0 . . ?
H37A C37 H37B 108.5 . . ?
C38 C37 H37A 110.2 . . ?
C38 C37 H37B 110.2 . . ?
O3 C37 H37A 110.2 . . ?
O3 C37 H37B 110.2 . . ?
O3 C37 C38 107.6(3) . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
O6 C38 C37 110.3(3) . . ?
O6 C38 H38A 109.6 . . ?
O6 C38 H38B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 C40 110.5(3) . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O4 C40 C39 110.4(3) . . ?
O4 C40 H40A 109.6 . . ?
O4 C40 H40B 109.6 . . ?
C48 C47 H47 118.4 . . ?
N2 C47 H47 118.4 . . ?
N2 C47 C48 123.3(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 C50 116.3(3) . . ?
C48 C49 C52 122.6(3) . . ?
C50 C49 C52 121.1(3) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 C49 120.8(3) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 118.8 . . ?
N2 C51 C50 122.5(3) . . ?
N2 C51 H51 118.8 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53 118.6 . . ?
N3 C53 H53 118.6 . . ?
N3 C53 C54 122.8(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(3) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 116.7(4) . . ?
C54 C55 C58 122.5(4) . . ?
C56 C55 C58 120.8(4) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 118.4 . . ?
N3 C57 C56 123.2(4) . . ?
N3 C57 H57 118.4 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59 118.7 . . ?
N4 C59 H59 118.7 . . ?
N4 C59 C60 122.6(4) . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C64 121.0(4) . . ?
C62 C61 C60 116.6(3) . . ?
C62 C61 C64 122.3(4) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(4) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 118.6 . . ?
N4 C63 C62 122.8(4) . . ?
N4 C63 H63 118.6 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 H65 118.6 . . ?
N1 C65 H65 118.6 . . ?
N1 C65 C66 122.8(4) . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 117.1(3) . . ?
C66 C67 C70 122.1(3) . . ?
C68 C67 C70 120.8(3) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 118.4 . . ?
N1 C69 C68 123.2(3) . . ?
N1 C69 H69 118.4 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 N1 C65 117.6(3) . . ?
C47 N2 C51 117.3(3) . . ?
C53 N3 C57 117.3(3) . . ?
C59 N4 C63 117.6(3) . . ?
C6 O1 C33 114.3(3) . . ?
C13 O2 C36 111.8(3) . . ?
C20 O3 C37 114.6(3) . . ?
C27 O4 C40 113.4(2) . . ?
C34 O5 C35 117.8(4) . . ?
C39 O6 C38 116.2(3) . . ?
C29 O7 H7 109.5 . . ?
C30 O9 H9 109.5 . . ?
C31 O12 H12 109.5 . . ?
C32 O13 H13 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.6(5) . . . . ?
C1 C2 C3 C29 -178.7(3) . . . . ?
C1 C6 O1 C33 91.9(4) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
C2 C1 C6 O1 179.0(3) . . . . ?
C2 C1 C28 C26 -80.9(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C29 O7 10.8(5) . . . . ?
C2 C3 C29 O8 -171.2(4) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C3 C4 C5 C7 -174.7(3) . . . . ?
C4 C3 C29 O7 -166.3(3) . . . . ?
C4 C3 C29 O8 11.6(6) . . . . ?
C4 C5 C6 C1 -3.7(5) . . . . ?
C4 C5 C6 O1 179.6(3) . . . . ?
C4 C5 C7 C8 87.3(4) . . . . ?
C5 C6 O1 C33 -91.3(3) . . . . ?
C5 C7 C8 C9 -79.1(4) . . . . ?
C5 C7 C8 C13 99.7(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C6 C1 C28 C26 96.5(3) . . . . ?
C6 C5 C7 C8 -89.8(3) . . . . ?
C7 C5 C6 C1 173.5(3) . . . . ?
C7 C5 C6 O1 -3.2(4) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C7 C8 C13 C12 -172.4(3) . . . . ?
C7 C8 C13 O2 7.1(5) . . . . ?
C8 C9 C10 C11 -4.9(5) . . . . ?
C8 C9 C10 C30 176.6(3) . . . . ?
C8 C13 O2 C36 81.2(4) . . . . ?
C9 C8 C13 C12 6.4(5) . . . . ?
C9 C8 C13 O2 -174.1(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C9 C10 C30 O9 9.7(4) . . . . ?
C9 C10 C30 O10 -170.5(3) . . . . ?
C10 C11 C12 C13 4.6(5) . . . . ?
C10 C11 C12 C14 -170.0(3) . . . . ?
C11 C10 C30 O9 -168.8(3) . . . . ?
C11 C10 C30 O10 11.1(5) . . . . ?
C11 C12 C13 C8 -9.0(5) . . . . ?
C11 C12 C13 O2 171.5(3) . . . . ?
C11 C12 C14 C15 75.9(4) . . . . ?
C12 C13 O2 C36 -99.3(3) . . . . ?
C12 C14 C15 C16 -70.1(4) . . . . ?
C12 C14 C15 C20 106.1(3) . . . . ?
C13 C8 C9 C10 0.7(5) . . . . ?
C13 C12 C14 C15 -98.5(3) . . . . ?
C14 C12 C13 C8 165.6(3) . . . . ?
C14 C12 C13 O2 -13.9(4) . . . . ?
C14 C15 C16 C17 173.7(3) . . . . ?
C14 C15 C20 C19 -170.5(3) . . . . ?
C14 C15 C20 O3 5.9(4) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C15 C16 C17 C31 -178.6(3) . . . . ?
C15 C20 O3 C37 105.6(3) . . . . ?
C16 C15 C20 C19 5.7(4) . . . . ?
C16 C15 C20 O3 -177.8(3) . . . . ?
C16 C17 C18 C19 2.5(4) . . . . ?
C16 C17 C31 O11 4.5(5) . . . . ?
C16 C17 C31 O12 -177.0(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C21 -174.8(3) . . . . ?
C18 C17 C31 O11 -172.6(3) . . . . ?
C18 C17 C31 O12 5.9(4) . . . . ?
C18 C19 C20 C15 -4.6(4) . . . . ?
C18 C19 C20 O3 179.0(3) . . . . ?
C18 C19 C21 C22 74.6(4) . . . . ?
C19 C20 O3 C37 -77.9(4) . . . . ?
C19 C21 C22 C23 -88.4(4) . . . . ?
C19 C21 C22 C27 88.4(3) . . . . ?
C20 C15 C16 C17 -2.7(5) . . . . ?
C20 C19 C21 C22 -100.5(3) . . . . ?
C21 C19 C20 C15 170.5(3) . . . . ?
C21 C19 C20 O3 -5.9(4) . . . . ?
C21 C22 C23 C24 175.0(3) . . . . ?
C21 C22 C27 C26 -171.7(3) . . . . ?
C21 C22 C27 O4 6.1(4) . . . . ?
C22 C23 C24 C25 -2.2(5) . . . . ?
C22 C23 C24 C32 176.2(3) . . . . ?
C22 C27 O4 C40 92.7(3) . . . . ?
C23 C22 C27 C26 5.1(4) . . . . ?
C23 C22 C27 O4 -177.0(3) . . . . ?
C23 C24 C25 C26 3.2(5) . . . . ?
C23 C24 C32 O13 -1.5(4) . . . . ?
C23 C24 C32 O14 179.5(3) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C24 C25 C26 C28 -178.5(3) . . . . ?
C25 C24 C32 O13 177.0(3) . . . . ?
C25 C24 C32 O14 -2.0(5) . . . . ?
C25 C26 C27 C22 -4.2(4) . . . . ?
C25 C26 C27 O4 178.0(3) . . . . ?
C25 C26 C28 C1 82.2(4) . . . . ?
C26 C27 O4 C40 -89.4(3) . . . . ?
C27 C22 C23 C24 -1.9(4) . . . . ?
C27 C26 C28 C1 -96.2(3) . . . . ?
C28 C1 C2 C3 177.9(3) . . . . ?
C28 C1 C6 C5 -175.1(3) . . . . ?
C28 C1 C6 O1 1.5(4) . . . . ?
C28 C26 C27 C22 174.2(3) . . . . ?
C28 C26 C27 O4 -3.6(4) . . . . ?
C29 C3 C4 C5 177.3(3) . . . . ?
C30 C10 C11 C12 -179.3(3) . . . . ?
C31 C17 C18 C19 179.6(3) . . . . ?
C32 C24 C25 C26 -175.3(3) . . . . ?
C33 C34 O5 C35 137.4(4) . . . . ?
C34 C33 O1 C6 158.2(3) . . . . ?
C35 C36 O2 C13 -160.3(3) . . . . ?
C36 C35 O5 C34 -109.0(4) . . . . ?
C37 C38 O6 C39 118.9(4) . . . . ?
C38 C37 O3 C20 160.4(3) . . . . ?
C39 C40 O4 C27 -155.6(3) . . . . ?
C40 C39 O6 C38 -129.5(3) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C47 C48 C49 C52 -179.7(3) . . . . ?
C48 C47 N2 C51 -0.1(5) . . . . ?
C48 C49 C50 C51 1.2(5) . . . . ?
C49 C50 C51 N2 -1.0(5) . . . . ?
C50 C51 N2 C47 0.4(5) . . . . ?
C52 C49 C50 C51 -180.0(3) . . . . ?
C53 C54 C55 C56 -1.0(6) . . . . ?
C53 C54 C55 C58 179.0(4) . . . . ?
C54 C53 N3 C57 -0.2(5) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C55 C56 C57 N3 0.1(7) . . . . ?
C56 C57 N3 C53 -0.3(6) . . . . ?
C58 C55 C56 C57 -179.4(4) . . . . ?
C59 C60 C61 C62 0.2(5) . . . . ?
C59 C60 C61 C64 -179.4(3) . . . . ?
C60 C59 N4 C63 0.5(6) . . . . ?
C60 C61 C62 C63 -0.3(5) . . . . ?
C61 C62 C63 N4 0.6(6) . . . . ?
C62 C63 N4 C59 -0.7(6) . . . . ?
C64 C61 C62 C63 179.2(3) . . . . ?
C65 C66 C67 C68 -1.8(5) . . . . ?
C65 C66 C67 C70 177.2(3) . . . . ?
C66 C65 N1 C69 2.5(5) . . . . ?
C66 C67 C68 C69 2.0(5) . . . . ?
C67 C68 C69 N1 0.0(5) . . . . ?
C68 C69 N1 C65 -2.2(5) . . . . ?
C70 C67 C68 C69 -177.0(3) . . . . ?
N1 C65 C66 C67 -0.4(5) . . . . ?
N2 C47 C48 C49 0.4(6) . . . . ?
N3 C53 C54 C55 0.8(6) . . . . ?
N4 C59 C60 C61 -0.3(6) . . . . ?
O1 C33 C34 O5 -82.1(4) . . . . ?
O3 C37 C38 O6 -70.9(4) . . . . ?
O5 C35 C36 O2 61.8(5) . . . . ?
O6 C39 C40 O4 71.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1948426'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT183_8                   
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT184_8                   
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT185_8                   
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT770_8                   
;
PROBLEM: Suspect C-H Bond in CIF:  C37      --H35       .       1.39 Ang.
RESPONSE: This is due to disorder in the pyridine of crystallisation. 
;
_vrf_PLAT220_8                   
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.1 Ratio
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT241_8                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C21 Check
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT306_8                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check
RESPONSE: This is attributed to disorder present in the structure. H atoms not placed on these components.
;
_vrf_PLAT430_8                   
;
PROBLEM: Short Inter D...A Contact  O4       ..O9A      .       2.59 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_8_2                 
;
PROBLEM: Short Inter D...A Contact  O4       ..O9       .       2.83 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_8_3                 
;
PROBLEM: Short Inter D...A Contact  O6       ..O10      .       2.64 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_8_4                 
;
PROBLEM: Short Inter D...A Contact  O9       ..O10      .       2.79 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_8_5                 
;
PROBLEM: Short Inter D...A Contact  O9A      ..O10      .       2.74 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT043_8                   
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.08 Check
RESPONSE: These offer due to non placement of H atoms on disordered components. 
;
# Added during the CSD deposition process: Tuesday 08 October 2019 06:51 PM
# end Validation Reply Form

_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C104 H100 Mn2 N4 O32), 0.5(C10 H10 N2), 4(O)'
_chemical_formula_sum            'C57 H65 Mn N3 O20'
_chemical_formula_weight         1167.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0044 0.0020 '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 0.0081 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0141 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3653 0.8599 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.4398(5)
_cell_length_b                   27.9839(11)
_cell_length_c                   15.9403(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.647(2)
_cell_angle_gamma                90
_cell_volume                     5546.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    .
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      .
_cell_measurement_theta_min      .
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0517 after correction.
The Ratio of minimum to maximum transmission is 0.9417.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         29.030
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4310
_reflns_number_total             5701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1702P)²+15.3898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2477
_refine_ls_wR_factor_ref         0.2733
_refine_special_details          
;
 Diffuse density in the structure was assigned as badly disordered water
 of crystallisation and modelled as effectively as possible. This 
 disorder also translates to the ligated methanol and other ligands, 
 though it was not possible to model this effectively across all 
 components. A result of this is that H atoms were not placed on all 
 atoms, leading to a discrepancy between reported and calculated
 formulae. Close contacts also arise because of this disorder when the 
 CIF is checked for errors. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C24
 1.39 with sigma of 0.02
 C24-C23
 1.39 with sigma of 0.02
 C23-C22
 1.39 with sigma of 0.02
 C21-C22
 1.39 with sigma of 0.02
 C25-N1
 1.39 with sigma of 0.02
 C21-N1
 1.39 with sigma of 0.02
 N36-C37
 1.39 with sigma of 0.02
 C37-C38
 1.39 with sigma of 0.02
 C40-C39
 1.39 with sigma of 0.02
 C38-C39
 1.39 with sigma of 0.02
 N36-C35
 1.39 with sigma of 0.02
 C40-C35
 1.39 with sigma of 0.02
 O8-C26
 1.45 with sigma of 0.02
 O8-C26A
 1.45 with sigma of 0.02
3. Restrained planarity
 C35, N36, C37, C38, C39, C40
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) = Uanis(N36) = Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uanis(O9) = Uanis(O9A) = Uanis(O10) = Uanis(O8) = Uanis(C26) = Uanis(C26A)
5. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C40(0.5) H40(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5) C37(0.5) H37(0.5) C35(0.5) H35(0.5) O9(0.5)
 O9A(0.5) C26A(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B)
6.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C21(H21), C23(H23), C24(H24), C25(H25),
 C40(H40), C38(H38), C39(H39), C37(H37), C35(H35), C22(H22)
6.d Tetrahedral OH refined with riding coordinates:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.500000 0.500000 0.500000 0.0494(3) Uani 1 2 d S T P A .
O1 O 0.36220(18) 0.22025(9) 0.79553(14) 0.0332(6) Uani 1 1 d . . . . .
O2 O 0.2787(2) 0.14048(10) 0.6780(2) 0.0519(8) Uani 1 1 d . . . . .
O3 O 0.4059(2) 0.21159(8) 0.61470(14) 0.0328(6) Uani 1 1 d . . . . .
O4 O 0.1120(3) 0.38092(12) 0.99004(19) 0.0556(8) Uani 1 1 d . . . . .
O5 O 0.0234(2) 0.38008(12) 0.8666(2) 0.0569(8) Uani 1 1 d . . . . .
H5 H -0.014021 0.400856 0.890065 0.068 Uiso 1 1 calc R . . . .
O6 O 0.3032(2) 0.43360(9) 0.5917(2) 0.0483(7) Uani 1 1 d . . . . .
O7 O 0.4496(2) 0.42830(9) 0.51644(18) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.6122(3) 0.47754(13) 0.4040(3) 0.0737(7) Uani 1 1 d D . . . .
N1 N 0.3709(4) 0.51422(14) 0.3984(3) 0.0644(11) Uani 1 1 d D U . . .
C1 C 0.3205(3) 0.27471(12) 0.9063(2) 0.0323(7) Uani 1 1 d . . . . .
C2 C 0.2548(3) 0.31052(13) 0.9344(2) 0.0363(8) Uani 1 1 d . . . . .
H2 H 0.266236 0.322789 0.989548 0.044 Uiso 1 1 calc R . . . .
C3 C 0.1715(3) 0.32923(14) 0.8835(2) 0.0370(8) Uani 1 1 d . . . . .
C4 C 0.1587(3) 0.31262(14) 0.8008(2) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.104335 0.326083 0.764982 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2235(3) 0.27723(12) 0.7708(2) 0.0324(7) Uani 1 1 d . . . . .
C6 C 0.3016(3) 0.25664(12) 0.8252(2) 0.0309(7) Uani 1 1 d . . . . .
C7 C 0.2187(3) 0.26155(13) 0.6798(2) 0.0323(7) Uani 1 1 d . . . . .
H7A H 0.148257 0.270492 0.653861 0.039 Uiso 1 1 calc R . . . .
H7B H 0.226064 0.226378 0.676534 0.039 Uiso 1 1 calc R . . . .
C8 C 0.3086(2) 0.28523(11) 0.63216(19) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.3040(2) 0.33411(11) 0.61851(19) 0.0263(6) Uani 1 1 d . . . . .
H9 H 0.244162 0.351679 0.637669 0.032 Uiso 1 1 calc R . . . .
C10 C 0.3848(3) 0.35784(11) 0.57760(19) 0.0274(7) Uani 1 1 d . . . . .
C11 C 0.4743(3) 0.33245(11) 0.55316(19) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.531268 0.348924 0.527209 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4826(3) 0.28377(11) 0.56568(18) 0.0260(6) Uani 1 1 d . . . . .
C13 C 0.3978(3) 0.26011(10) 0.60361(18) 0.0257(6) Uani 1 1 d . . . . .
C14 C 0.5840(3) 0.25761(12) 0.5409(2) 0.0328(7) Uani 1 1 d . . . . .
H14A H 0.574344 0.222807 0.548969 0.039 Uiso 1 1 calc R . . . .
H14B H 0.597324 0.263411 0.480842 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3202(4) 0.17341(14) 0.8148(3) 0.0455(9) Uani 1 1 d . . . . .
H15A H 0.240943 0.174953 0.817939 0.055 Uiso 1 1 calc R . . . .
H15B H 0.349660 0.162684 0.870036 0.055 Uiso 1 1 calc R . . . .
C16 C 0.3506(4) 0.13866(15) 0.7486(3) 0.0478(10) Uani 1 1 d . . . . .
H16A H 0.424341 0.145840 0.730466 0.057 Uiso 1 1 calc R . . . .
H16B H 0.350707 0.105962 0.772278 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3276(5) 0.13561(14) 0.5998(3) 0.0629(14) Uani 1 1 d . . . . .
H17A H 0.283083 0.114554 0.562902 0.076 Uiso 1 1 calc R . . . .
H17B H 0.399178 0.120605 0.607892 0.076 Uiso 1 1 calc R . . . .
C18 C 0.3397(4) 0.18350(13) 0.5588(2) 0.0481(10) Uani 1 1 d . . . . .
H18A H 0.374065 0.180043 0.503830 0.058 Uiso 1 1 calc R . . . .
H18B H 0.268557 0.198799 0.549656 0.058 Uiso 1 1 calc R . . . .
C19 C 0.1002(3) 0.36561(15) 0.9188(3) 0.0447(9) Uani 1 1 d . . . . .
C20 C 0.3778(3) 0.41020(12) 0.5608(2) 0.0355(8) Uani 1 1 d . . . . .
C21 C 0.2818(9) 0.4885(3) 0.3913(6) 0.156(5) Uani 1 1 d D . . . .
H21 H 0.274399 0.462203 0.428472 0.188 Uiso 1 1 calc R . . . .
C23 C 0.2075(7) 0.5343(3) 0.2819(4) 0.106(2) Uani 1 1 d D U . . .
H23 H 0.155969 0.539137 0.237531 0.127 Uiso 1 1 calc R . . . .
C24 C 0.2891(7) 0.5642(2) 0.2934(4) 0.0919(18) Uani 1 1 d D U . . .
H24 H 0.291448 0.593277 0.262642 0.110 Uiso 1 1 calc R . . . .
C25 C 0.3700(6) 0.5530(2) 0.3499(4) 0.0857(17) Uani 1 1 d D U . . .
H25 H 0.429406 0.574277 0.354908 0.103 Uiso 1 1 calc R . . . .
C26 C 0.6672(10) 0.4349(4) 0.3972(9) 0.0737(7) Uani 0.5 1 d D U . A 1
H26A H 0.711239 0.435759 0.347177 0.111 Uiso 0.5 1 calc R . . A 1
H26B H 0.713744 0.430245 0.447142 0.111 Uiso 0.5 1 calc R . . A 1
H26C H 0.615705 0.408490 0.392296 0.111 Uiso 0.5 1 calc R . . A 1
C40 C 0.5154(7) 0.3727(4) 0.3405(7) 0.0703(11) Uani 0.5 1 d D . . . .
H40 H 0.506981 0.381191 0.397616 0.084 Uiso 0.5 1 calc R . . . .
C38 C 0.5521(7) 0.3946(4) 0.2091(7) 0.0703(11) Uani 0.5 1 d D . . . .
H38 H 0.571099 0.417575 0.168212 0.084 Uiso 0.5 1 calc R . . . .
C39 C 0.5461(7) 0.4073(4) 0.2897(6) 0.0703(11) Uani 0.5 1 d D . . . .
H39 H 0.562537 0.438693 0.309076 0.084 Uiso 0.5 1 calc R . . . .
C37 C 0.5298(6) 0.3463(4) 0.1848(7) 0.0703(11) Uani 0.5 1 d D . . . .
H37 H 0.534475 0.336330 0.128047 0.084 Uiso 0.5 1 calc R . . . .
C35 C 0.4949(5) 0.3268(4) 0.3204(7) 0.0703(11) Uani 0.5 1 d D . . . .
H35 H 0.476103 0.304874 0.363109 0.084 Uiso 0.5 1 calc R . . . .
N36 N 0.500000 0.3134(2) 0.250000 0.0703(11) Uani 1 2 d DS T P . .
O9 O 0.9720(6) 0.4566(3) 0.4144(5) 0.0737(7) Uani 0.5 1 d . . . B 1
O10 O 0.9056(3) 0.55144(13) 0.4286(3) 0.0737(7) Uani 1 1 d . . . . .
C22 C 0.1991(8) 0.4971(3) 0.3340(6) 0.129(3) Uani 1 1 d D U . . .
H22 H 0.137470 0.476996 0.331575 0.155 Uiso 1 1 calc R . . . .
O9A O 0.8689(6) 0.4553(3) 0.4141(5) 0.0737(7) Uani 0.5 1 d . . . C 2
C26A C 0.6969(10) 0.4442(4) 0.4305(8) 0.0737(7) Uani 0.5 1 d D . . A 2
H26D H 0.741791 0.436733 0.382746 0.111 Uiso 0.5 1 calc R . . A 2
H26E H 0.741344 0.458709 0.475422 0.111 Uiso 0.5 1 calc R . . A 2
H26F H 0.664322 0.414714 0.451243 0.111 Uiso 0.5 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O7 2.121(2) 5_666 ?
Mn1 O7 2.121(2) . ?
Mn1 O8 2.192(4) 5_666 ?
Mn1 O8 2.192(4) . ?
Mn1 N1 2.283(4) 5_666 ?
Mn1 N1 2.283(4) . ?
O1 C6 1.360(4) . ?
O1 C15 1.447(4) . ?
O2 C16 1.418(5) . ?
O2 C17 1.409(7) . ?
O3 C13 1.372(4) . ?
O3 C18 1.431(4) . ?
O4 C19 1.219(5) . ?
O5 H5 0.8400 . ?
O5 C19 1.312(5) . ?
O6 C20 1.248(4) . ?
O7 C20 1.261(4) . ?
O8 C26 1.381(11) . ?
O8 C26A 1.461(11) . ?
N1 C21 1.324(9) . ?
N1 C25 1.333(6) . ?
C1 C2 1.376(5) . ?
C1 C6 1.401(5) . ?
C1 C14 1.514(5) 2_656 ?
C2 H2 0.9500 . ?
C2 C3 1.400(5) . ?
C3 C4 1.403(5) . ?
C3 C19 1.472(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C5 C6 1.407(5) . ?
C5 C7 1.516(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(4) . ?
C8 C9 1.386(4) . ?
C8 C13 1.401(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 C11 1.387(5) . ?
C10 C20 1.492(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C12 C13 1.397(5) . ?
C12 C14 1.521(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.492(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.500(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.377(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.326(9) . ?
C23 C22 1.339(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(8) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.327(12) . ?
C40 H37 1.299(14) 2_655 ?
C40 C35 1.345(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.337(12) . ?
C38 C37 1.431(13) . ?
C39 H39 0.9500 . ?
C37 H37 0.9500 . ?
C37 H35 1.390(16) 2_655 ?
C37 N36 1.446(11) . ?
C35 H35 0.9500 . ?
C35 N36 1.187(11) . ?
C22 H22 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Mn1 O7 180.0 5_666 . ?
O7 Mn1 O8 89.35(12) . 5_666 ?
O7 Mn1 O8 90.66(12) . . ?
O7 Mn1 O8 90.65(12) 5_666 5_666 ?
O7 Mn1 O8 89.34(12) 5_666 . ?
O7 Mn1 N1 87.25(13) . 5_666 ?
O7 Mn1 N1 92.75(13) . . ?
O7 Mn1 N1 87.25(13) 5_666 . ?
O7 Mn1 N1 92.75(13) 5_666 5_666 ?
O8 Mn1 O8 180.00(15) 5_666 . ?
O8 Mn1 N1 90.22(16) 5_666 5_666 ?
O8 Mn1 N1 90.22(16) . . ?
O8 Mn1 N1 89.78(16) 5_666 . ?
O8 Mn1 N1 89.78(16) . 5_666 ?
N1 Mn1 N1 180.0 5_666 . ?
C6 O1 C15 113.4(3) . . ?
C17 O2 C16 114.8(4) . . ?
C13 O3 C18 115.1(2) . . ?
C19 O5 H5 109.5 . . ?
C20 O7 Mn1 131.8(2) . . ?
C26 O8 Mn1 129.0(6) . . ?
C26A O8 Mn1 116.7(6) . . ?
C21 N1 Mn1 122.4(4) . . ?
C21 N1 C25 113.6(5) . . ?
C25 N1 Mn1 123.2(4) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 C14 120.9(3) . 2_656 ?
C6 C1 C14 120.4(3) . 2_656 ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C19 118.8(3) . . ?
C4 C3 C19 122.3(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C7 122.3(3) . . ?
C6 C5 C7 118.7(3) . . ?
O1 C6 C1 120.8(3) . . ?
O1 C6 C5 118.1(3) . . ?
C1 C6 C5 121.0(3) . . ?
C5 C7 H7A 109.7 . . ?
C5 C7 H7B 109.7 . . ?
C5 C7 C8 110.0(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 C13 118.3(3) . . ?
C13 C8 C7 123.0(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 C20 121.1(3) . . ?
C11 C10 C20 119.8(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 C14 119.8(3) . . ?
C13 C12 C14 121.7(3) . . ?
O3 C13 C8 120.7(3) . . ?
O3 C13 C12 118.1(3) . . ?
C12 C13 C8 121.2(3) . . ?
C1 C14 C12 110.3(3) 2_656 . ?
C1 C14 H14A 109.6 2_656 . ?
C1 C14 H14B 109.6 2_656 . ?
C12 C14 H14A 109.6 . . ?
C12 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O1 C15 H15A 109.7 . . ?
O1 C15 H15B 109.7 . . ?
O1 C15 C16 109.9(3) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
O2 C16 C15 111.8(3) . . ?
O2 C16 H16A 109.3 . . ?
O2 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 C18 110.5(4) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
O3 C18 C17 106.4(3) . . ?
O3 C18 H18A 110.5 . . ?
O3 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.6 . . ?
O4 C19 O5 123.2(4) . . ?
O4 C19 C3 122.8(4) . . ?
O5 C19 C3 114.0(4) . . ?
O6 C20 O7 123.8(3) . . ?
O6 C20 C10 119.0(3) . . ?
O7 C20 C10 117.2(3) . . ?
N1 C21 H21 117.7 . . ?
N1 C21 C22 124.7(7) . . ?
C22 C21 H21 117.7 . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.6(7) . . ?
C22 C23 H23 120.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.5(6) . . ?
C25 C24 H24 120.2 . . ?
N1 C25 C24 124.2(6) . . ?
N1 C25 H25 117.9 . . ?
C24 C25 H25 117.9 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H40 C40 H37 76.1 . 2_655 ?
C39 C40 H40 116.2 . . ?
C39 C40 H37 163.1(10) . 2_655 ?
C39 C40 C35 127.5(12) . . ?
C35 C40 H40 116.2 . . ?
C35 C40 H37 41.9(8) . 2_655 ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(11) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 114.6(11) . . ?
C40 C39 H39 122.7 . . ?
C38 C39 H39 122.7 . . ?
C38 C37 H37 121.4 . . ?
C38 C37 H35 160.8(11) . 2_655 ?
C38 C37 N36 117.3(10) . . ?
H37 C37 H35 40.1 . 2_655 ?
N36 C37 H37 121.4 . . ?
N36 C37 H35 81.5(7) . 2_655 ?
C40 C35 H37 66.4(9) . 2_655 ?
C40 C35 H35 119.6 . . ?
H35 C35 H37 56.8 . 2_655 ?
N36 C35 C40 120.7(11) . . ?
N36 C35 H37 160.4(6) . 2_655 ?
N36 C35 H35 119.6 . . ?
C37 N36 C37 100.8(10) 2_655 . ?
C35 N36 C37 25.4(6) 2_655 . ?
C35 N36 C37 25.4(6) . 2_655 ?
C35 N36 C37 120.1(9) 2_655 2_655 ?
C35 N36 C37 120.1(9) . . ?
C35 N36 C35 143.2(13) . 2_655 ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 H22 120.7 . . ?
O8 C26A H26D 109.5 . . ?
O8 C26A H26E 109.5 . . ?
O8 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O7 C20 O6 17.0(6) . . . . ?
Mn1 O7 C20 C10 -162.1(2) . . . . ?
Mn1 N1 C21 C22 176.5(9) . . . . ?
Mn1 N1 C25 C24 -174.5(6) . . . . ?
O1 C15 C16 O2 -83.2(4) . . . . ?
O2 C17 C18 O3 60.1(5) . . . . ?
N1 C21 C22 C23 -0.8(19) . . . . ?
C1 C2 C3 C4 -3.2(5) . . . . ?
C1 C2 C3 C19 176.6(3) . . . . ?
C2 C1 C6 O1 -178.0(3) . . . . ?
C2 C1 C6 C5 5.5(5) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
C2 C3 C19 O4 1.6(6) . . . . ?
C2 C3 C19 O5 -178.6(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C3 C4 C5 C7 -174.4(3) . . . . ?
C4 C3 C19 O4 -178.5(4) . . . . ?
C4 C3 C19 O5 1.2(5) . . . . ?
C4 C5 C6 O1 177.3(3) . . . . ?
C4 C5 C6 C1 -6.0(5) . . . . ?
C4 C5 C7 C8 99.0(4) . . . . ?
C5 C7 C8 C9 -68.7(4) . . . . ?
C5 C7 C8 C13 109.3(3) . . . . ?
C6 O1 C15 C16 150.8(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C6 C5 C7 C8 -77.2(4) . . . . ?
C7 C5 C6 O1 -6.3(4) . . . . ?
C7 C5 C6 C1 170.3(3) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C7 C8 C13 O3 2.7(4) . . . . ?
C7 C8 C13 C12 -175.1(3) . . . . ?
C8 C9 C10 C11 -2.9(5) . . . . ?
C8 C9 C10 C20 178.1(3) . . . . ?
C9 C8 C13 O3 -179.3(3) . . . . ?
C9 C8 C13 C12 2.8(4) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
C9 C10 C20 O6 7.3(5) . . . . ?
C9 C10 C20 O7 -173.6(3) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C14 -177.7(3) . . . . ?
C11 C10 C20 O6 -171.6(3) . . . . ?
C11 C10 C20 O7 7.5(5) . . . . ?
C11 C12 C13 O3 179.0(3) . . . . ?
C11 C12 C13 C8 -3.1(4) . . . . ?
C11 C12 C14 C1 64.5(4) . . . 2_656 ?
C13 O3 C18 C17 -159.2(4) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C13 C12 C14 C1 -113.4(3) . . . 2_656 ?
C14 C1 C2 C3 174.9(3) 2_656 . . . ?
C14 C1 C6 O1 6.3(5) 2_656 . . . ?
C14 C1 C6 C5 -170.2(3) 2_656 . . . ?
C14 C12 C13 O3 -3.0(4) . . . . ?
C14 C12 C13 C8 174.9(3) . . . . ?
C15 O1 C6 C1 88.5(4) . . . . ?
C15 O1 C6 C5 -94.8(3) . . . . ?
C16 O2 C17 C18 -101.0(4) . . . . ?
C17 O2 C16 C15 141.3(3) . . . . ?
C18 O3 C13 C8 76.2(4) . . . . ?
C18 O3 C13 C12 -105.9(4) . . . . ?
C19 C3 C4 C5 -177.2(3) . . . . ?
C20 C10 C11 C12 -178.4(3) . . . . ?
C21 N1 C25 C24 -4.4(12) . . . . ?
C23 C24 C25 N1 -3.2(12) . . . . ?
C24 C23 C22 C21 -7.1(16) . . . . ?
C25 N1 C21 C22 6.4(16) . . . . ?
C40 C35 N36 C37 0.8(3) . . . . ?
C40 C35 N36 C37 -43.7(11) . . . 2_655 ?
C40 C35 N36 C35 -13.6(3) . . . 2_655 ?
C38 C37 N36 C37 17.8(3) . . . 2_655 ?
C38 C37 N36 C35 -0.1(3) . . . . ?
C38 C37 N36 C35 159.6(12) . . . 2_655 ?
C39 C40 C35 N36 -2.5(8) . . . . ?
C39 C38 C37 N36 0.8(6) . . . . ?
C37 C38 C39 C40 -2.1(8) . . . . ?
C35 C40 C39 C38 3.1(9) . . . . ?
C22 C23 C24 C25 9.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1948425'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT183_7                   
;
PROBLEM: Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT184_7                   
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT185_7                   
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do !
RESPONSE: Data not available
;
_vrf_PLAT601_7                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        544 Ang**3
RESPONSE: This is due to removal of diffuse electron density that could not be modelled effectively. 
;
_vrf_THETM01_7                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystals were weakly diffracting at high angle which is not uncommon for structures of this type. 
;
_vrf_PLAT041_7                   
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: This is due to non-placement of H atoms on disordered components. 
;
# Added during the CSD deposition process: Tuesday 08 October 2019 06:51 PM
# end Validation Reply Form

_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H42 Cu N2 O14, C6.33'
_chemical_formula_sum            'C55 H49 Cu N3 O14'
_chemical_formula_weight         1039.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0132 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2913 1.4803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.8977(4)
_cell_length_b                   29.2369(9)
_cell_length_c                   12.7603(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5557.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    .
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      .
_cell_measurement_theta_min      .
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_correction_T_min  0.7627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.883
_diffrn_reflns_theta_max         25.883
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_source                   'Advanced Light Source station 11.3.1'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3763
_reflns_number_total             4170
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1304P)²+8.0088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1843
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 It was not possible to place H atoms on all disordered guest and
 calixarene atoms. The disorder of the guest also meant that the 
 location of the N of the pyridine was not possible. This gives
 rise to a difference in calculated and reported formulae as a result. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58(3)
 0.42(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C3-C19
 1.54 with sigma of 0.02
 C3-C20
 1.54 with sigma of 0.02
 O4-C19
 1.25 with sigma of 0.02
 O5-C19
 1.25 with sigma of 0.02
 O7-C20
 1.25 with sigma of 0.02
 O6-C20
 1.25 with sigma of 0.02
4. Restrained planarity
 C3, C20, O6, O7
 with sigma of 0.01
 C30, C31, C32, C33, C34, C35
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C3) = Uanis(C19) = Uanis(C20) = Uanis(O4) = Uanis(O5) = Uanis(O6) =
Uanis(O7)
Uiso(C34) = Uiso(C30) = Uiso(C31) = Uiso(C35) = Uiso(C32) = Uiso(C36) =
Uiso(C33) = Uiso(C37)
6. Others
 Fixed Sof: O4(0.5) O5(0.5) O6(0.5) O7(0.5) C19(0.5) C20(0.5) C31(0.5)
 C32(0.3333) C33(0.3333) C36(0.3333) C37(0.3333) C35(0.5) C34(0.3333)
7.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.45051(3) 0.750000 0.0357(4) Uani 1 2 d S T P . .
O1 O -0.0187(3) 0.24284(16) 0.5610(5) 0.0597(17) Uani 1 1 d . . . . .
O2 O 0.1083(4) 0.1740(2) 0.5551(6) 0.0687(19) Uani 1 1 d . . . . .
O3 O 0.1233(4) 0.25010(17) 0.7222(5) 0.0561(17) Uani 1 1 d . . . . .
O4 O -0.1053(12) 0.4531(7) 0.5172(12) 0.069(2) Uani 0.5 1 d D . . A 1
O5 O 0.0448(10) 0.4551(6) 0.5013(12) 0.069(2) Uani 0.5 1 d D . . A 1
O6 O -0.1094(12) 0.4532(7) 0.4770(12) 0.069(2) Uani 0.5 1 d D . . B 2
O7 O 0.0345(9) 0.4519(6) 0.4504(12) 0.069(2) Uani 0.5 1 d D . . B 2
O8 O 0.3861(4) 0.41541(18) 0.6220(5) 0.0497(14) Uani 1 1 d . . . . .
O9 O 0.4127(3) 0.40309(17) 0.7912(5) 0.0443(14) Uani 1 1 d . . . . .
N1 N 0.5725(5) 0.4982(2) 0.6796(6) 0.0502(16) Uani 1 1 d . U . . .
C1 C -0.1035(5) 0.3108(2) 0.5464(6) 0.0381(17) Uani 1 1 d . . . . .
C2 C -0.1058(5) 0.3577(3) 0.5263(7) 0.049(2) Uani 1 1 d . . . . .
H2 H -0.161870 0.373226 0.528221 0.059 Uiso 1 1 calc R . . . .
C3 C -0.0298(6) 0.3821(3) 0.5040(9) 0.069(2) Uani 1 1 d D . . . .
C4 C 0.0520(5) 0.3593(3) 0.5009(7) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.104730 0.375949 0.483734 0.061 Uiso 1 1 calc R . . . .
C5 C 0.0585(5) 0.3128(3) 0.5223(6) 0.044(2) Uani 1 1 d . . . . .
C6 C -0.0209(5) 0.2882(3) 0.5445(7) 0.0456(19) Uani 1 1 d . . . . .
C7 C 0.1528(5) 0.2904(3) 0.5273(7) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.146655 0.256695 0.528069 0.059 Uiso 1 1 calc R . . . .
H7B H 0.187804 0.299053 0.464342 0.059 Uiso 1 1 calc R . . . .
C8 C 0.2014(5) 0.3058(2) 0.6238(7) 0.0407(18) Uani 1 1 d . . . . .
C9 C 0.2630(4) 0.3416(2) 0.6198(7) 0.0429(18) Uani 1 1 d . . . . .
H9 H 0.276534 0.355758 0.554686 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3044(4) 0.3564(2) 0.7100(7) 0.0405(19) Uani 1 1 d . . . . .
C11 C 0.2821(4) 0.3374(2) 0.8051(6) 0.0335(16) Uani 1 1 d . . . . .
H11 H 0.310267 0.348724 0.866661 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2198(5) 0.3021(2) 0.8146(6) 0.0374(17) Uani 1 1 d . . . . .
C13 C 0.1827(4) 0.2857(2) 0.7209(6) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.1890(5) 0.2856(3) 0.9191(7) 0.0448(19) Uani 1 1 d . . . . .
H14A H 0.237037 0.290638 0.971442 0.054 Uiso 1 1 calc R . . . .
H14B H 0.176919 0.252309 0.915496 0.054 Uiso 1 1 calc R . . . .
C15 C -0.0073(7) 0.2165(3) 0.4647(9) 0.072(3) Uani 1 1 d . . . . .
H15A H 0.037209 0.231192 0.417998 0.087 Uiso 1 1 calc R . . . .
H15B H -0.064980 0.213631 0.426726 0.087 Uiso 1 1 calc R . . . .
C16 C 0.0262(5) 0.1693(3) 0.5013(10) 0.071(3) Uani 1 1 d . . . . .
H16A H -0.018930 0.155113 0.548032 0.085 Uiso 1 1 calc R . . . .
H16B H 0.034529 0.149010 0.439852 0.085 Uiso 1 1 calc R . . . .
C17 C 0.1030(10) 0.1726(4) 0.6708(12) 0.105(5) Uani 1 1 d . . . . .
H17A H 0.040638 0.179340 0.692817 0.126 Uiso 1 1 calc R . . . .
H17B H 0.118061 0.141404 0.695223 0.126 Uiso 1 1 calc R . . . .
C18 C 0.1641(8) 0.2056(3) 0.7205(8) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.177556 0.195671 0.793026 0.082 Uiso 1 1 calc R . . . .
H18B H 0.221202 0.206858 0.681027 0.082 Uiso 1 1 calc R . . . .
C19 C -0.0288(13) 0.4331(6) 0.5092(19) 0.069(2) Uani 0.5 1 d D . . A 1
C20 C -0.0374(14) 0.4323(6) 0.4757(8) 0.069(2) Uani 0.5 1 d D . . B 2
C21 C 0.3713(5) 0.3945(2) 0.7054(7) 0.0395(17) Uani 1 1 d . . . . .
C22 C 0.5320(7) 0.5274(3) 0.6141(7) 0.061(2) Uani 1 1 d . U . . .
H22 H 0.468315 0.527291 0.610331 0.074 Uiso 1 1 calc R . . . .
C23 C 0.5791(8) 0.5579(3) 0.5516(9) 0.074(3) Uani 1 1 d . U . . .
H23 H 0.549194 0.577582 0.503688 0.089 Uiso 1 1 calc R . . . .
C24 C 0.6702(9) 0.5585(4) 0.5622(11) 0.092(3) Uani 1 1 d . U . . .
H24 H 0.704575 0.578895 0.520415 0.110 Uiso 1 1 calc R . . . .
C25 C 0.7113(9) 0.5316(4) 0.6280(12) 0.097(3) Uani 1 1 d . U . . .
H25 H 0.774549 0.533634 0.636669 0.117 Uiso 1 1 calc R . . . .
C26 C 0.6608(6) 0.4993(4) 0.6869(9) 0.074(3) Uani 1 1 d . U . . .
H26 H 0.690821 0.478333 0.731703 0.089 Uiso 1 1 calc R . . . .
C30 C 0.000000 0.3931(6) 0.750000 0.093(3) Uiso 1 2 d S T P C 2
C31 C 0.072(2) 0.4098(9) 0.7311(17) 0.093(3) Uiso 0.5 1 d . . . C 2
C32 C 0.087(3) 0.4470(14) 0.686(2) 0.093(3) Uiso 0.3333 1 d . . . C 2
C33 C 0.003(3) 0.4741(11) 0.650(2) 0.093(3) Uiso 0.3333 1 d . . . C 2
C36 C 0.070(3) 0.4704(13) 0.763(4) 0.093(3) Uiso 0.3333 1 d . . . . .
C37 C 0.000000 0.4907(9) 0.750000 0.093(3) Uiso 0.6666 2 d S T P C .
C35 C -0.084(2) 0.4175(10) 0.719(2) 0.093(3) Uiso 0.5 1 d . . . C 2
C34 C -0.073(3) 0.4562(14) 0.670(2) 0.093(3) Uiso 0.3333 1 d . . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O9 1.972(5) . ?
Cu1 O9 1.972(5) 4_656 ?
Cu1 N1 1.978(6) . ?
Cu1 N1 1.978(6) 4_656 ?
O1 C6 1.343(9) . ?
O1 C15 1.460(11) . ?
O2 C16 1.409(12) . ?
O2 C17 1.479(17) . ?
O3 C13 1.366(9) . ?
O3 C18 1.437(10) . ?
O4 C19 1.284(18) . ?
O5 C19 1.276(18) . ?
O6 C20 1.235(18) . ?
O7 C20 1.256(18) . ?
O8 C21 1.248(10) . ?
O9 C21 1.282(9) . ?
N1 C22 1.340(11) . ?
N1 C26 1.318(12) . ?
C1 C2 1.397(11) . ?
C1 C6 1.396(10) . ?
C1 C14 1.537(11) 4_556 ?
C2 H2 0.9500 . ?
C2 C3 1.367(12) . ?
C3 C4 1.389(11) . ?
C3 C19 1.49(2) . ?
C3 C20 1.517(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(12) . ?
C5 C6 1.413(11) . ?
C5 C7 1.551(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.498(12) . ?
C8 C9 1.392(11) . ?
C8 C13 1.400(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(11) . ?
C10 C11 1.376(11) . ?
C10 C21 1.496(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(10) . ?
C12 C13 1.401(11) . ?
C12 C14 1.491(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.540(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.470(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.302(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.424(14) . ?
C26 H26 0.9500 . ?
C30 C31 1.20(3) 4_556 ?
C30 C31 1.20(3) . ?
C30 C35 1.49(3) . ?
C30 C35 1.49(3) 4_556 ?
C31 C32 1.25(5) . ?
C31 C36 1.82(4) . ?
C31 C35 0.70(3) 4_556 ?
C31 C34 1.85(5) 4_556 ?
C32 C33 1.55(6) . ?
C32 C36 1.23(5) . ?
C32 C37 1.99(4) . ?
C32 C35 1.49(4) 4_556 ?
C32 C34 1.87(4) 4_556 ?
C33 C36 1.55(6) 4_556 ?
C33 C36 1.76(6) . ?
C33 C37 1.37(3) . ?
C33 C34 1.27(6) . ?
C36 C37 1.21(4) . ?
C36 C35 1.58(4) 4_556 ?
C36 C34 0.94(5) 4_556 ?
C37 C34 1.79(4) 4_556 ?
C37 C34 1.79(4) . ?
C35 C34 1.30(5) . ?

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
O9 Cu1 O9 90.6(3) . 4_656 ?
O9 Cu1 N1 90.8(2) 4_656 . ?
O9 Cu1 N1 90.8(2) . 4_656 ?
O9 Cu1 N1 167.4(3) . . ?
O9 Cu1 N1 167.4(3) 4_656 4_656 ?
N1 Cu1 N1 90.5(4) . 4_656 ?
C6 O1 C15 113.1(7) . . ?
C16 O2 C17 116.0(9) . . ?
C13 O3 C18 114.6(6) . . ?
C21 O9 Cu1 103.1(4) . . ?
C22 N1 Cu1 119.1(6) . . ?
C26 N1 Cu1 122.0(7) . . ?
C26 N1 C22 118.5(8) . . ?
C2 C1 C14 120.2(6) . 4_556 ?
C6 C1 C2 118.9(7) . . ?
C6 C1 C14 120.5(7) . 4_556 ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(7) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 C19 121.2(11) . . ?
C2 C3 C20 119.5(10) . . ?
C4 C3 C19 118.1(10) . . ?
C4 C3 C20 121.5(10) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.5(7) . . ?
C4 C5 C7 118.9(7) . . ?
C6 C5 C7 122.4(7) . . ?
O1 C6 C1 119.1(7) . . ?
O1 C6 C5 120.8(6) . . ?
C1 C6 C5 120.0(7) . . ?
C5 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C5 110.1(6) . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 C13 118.6(7) . . ?
C13 C8 C7 120.4(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(8) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.2(6) . . ?
C9 C10 C21 120.0(7) . . ?
C11 C10 C21 119.8(7) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(7) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 116.3(8) . . ?
C11 C12 C14 121.5(7) . . ?
C13 C12 C14 122.0(6) . . ?
O3 C13 C8 117.3(6) . . ?
O3 C13 C12 120.4(7) . . ?
C8 C13 C12 122.2(6) . . ?
C1 C14 H14A 109.5 4_556 . ?
C1 C14 H14B 109.5 4_556 . ?
C12 C14 C1 110.9(6) . 4_556 ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O1 C15 H15A 110.8 . . ?
O1 C15 H15B 110.8 . . ?
O1 C15 C16 104.8(9) . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
O2 C16 C15 109.9(7) . . ?
O2 C16 H16A 109.7 . . ?
O2 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O2 C17 H17A 109.1 . . ?
O2 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 O2 112.3(9) . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
O3 C18 C17 109.8(10) . . ?
O3 C18 H18A 109.7 . . ?
O3 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O4 C19 C3 116.7(15) . . ?
O5 C19 O4 122.6(16) . . ?
O5 C19 C3 120.6(15) . . ?
O6 C20 O7 121.2(15) . . ?
O6 C20 C3 122.7(16) . . ?
O7 C20 C3 116.0(15) . . ?
O8 C21 O9 123.2(6) . . ?
O8 C21 C10 121.1(7) . . ?
O9 C21 C10 115.7(7) . . ?
N1 C22 H22 118.6 . . ?
N1 C22 C23 122.8(10) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.0(11) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(10) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.5(12) . . ?
C26 C25 H25 120.3 . . ?
N1 C26 C25 120.5(11) . . ?
N1 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C31 C30 C31 132(3) 4_556 . ?
C31 C30 C35 27.6(8) 4_556 . ?
C31 C30 C35 119.9(18) . . ?
C30 C31 C32 127(3) . . ?
C30 C31 C36 110(2) . . ?
C30 C31 C34 99.6(17) . 4_556 ?
C32 C31 C36 42.4(19) . . ?
C32 C31 C34 71.2(15) . 4_556 ?
C36 C31 C34 29.8(16) . 4_556 ?
C35 C31 C30 100(4) 4_556 . ?
C35 C31 C32 96(4) 4_556 . ?
C35 C31 C36 59(4) 4_556 . ?
C35 C31 C34 31(3) 4_556 4_556 ?
C31 C32 C33 116(4) . . ?
C31 C32 C37 104(2) . . ?
C31 C32 C34 69(2) . 4_556 ?
C33 C32 C37 43.1(12) . . ?
C33 C32 C34 97(2) . 4_556 ?
C36 C32 C31 94(3) . . ?
C36 C32 C33 78(3) . . ?
C36 C32 C37 35(2) . . ?
C36 C32 C35 70(3) . 4_556 ?
C36 C32 C34 26(2) . 4_556 ?
C35 C32 C33 121(3) 4_556 . ?
C35 C32 C37 91(2) 4_556 . ?
C35 C32 C34 43.7(18) 4_556 4_556 ?
C34 C32 C37 55.2(16) 4_556 . ?
C32 C33 C36 43.1(18) . . ?
C36 C33 C36 79(2) 4_556 . ?
C37 C33 C32 86(2) . . ?
C37 C33 C36 48.6(17) . 4_556 ?
C37 C33 C36 43.3(17) . . ?
C34 C33 C32 116(3) . . ?
C34 C33 C36 108(3) . . ?
C34 C33 C37 86(2) . . ?
C32 C36 C31 43(2) . . ?
C32 C36 C33 59(3) . . ?
C33 C36 C31 83(2) . . ?
C33 C36 C31 104(3) 4_556 . ?
C33 C36 C33 100(2) 4_556 . ?
C37 C36 C31 117(3) . . ?
C37 C36 C32 109(4) . . ?
C37 C36 C33 50.6(19) . . ?
C37 C36 C33 58(2) . 4_556 ?
C37 C36 C35 128(3) . 4_556 ?
C35 C36 C31 22.4(11) 4_556 . ?
C35 C36 C33 105(3) 4_556 . ?
C34 C36 C31 77(4) 4_556 . ?
C34 C36 C32 118(5) 4_556 . ?
C34 C36 C33 142(5) 4_556 . ?
C34 C36 C37 112(5) 4_556 . ?
C33 C37 C32 100(2) 4_556 . ?
C33 C37 C32 51(2) . . ?
C33 C37 C34 45(2) . . ?
C33 C37 C34 45(2) 4_556 4_556 ?
C33 C37 C34 108(2) 4_556 . ?
C33 C37 C34 108(2) . 4_556 ?
C36 C37 C32 101(3) . 4_556 ?
C36 C37 C32 36(2) . . ?
C36 C37 C32 101(3) 4_556 . ?
C36 C37 C32 36(2) 4_556 4_556 ?
C36 C37 C33 74(3) . 4_556 ?
C36 C37 C33 86(3) 4_556 4_556 ?
C36 C37 C33 74(3) 4_556 . ?
C36 C37 C33 86(3) . . ?
C36 C37 C36 122(4) 4_556 . ?
C36 C37 C34 29(2) 4_556 . ?
C36 C37 C34 109(3) . . ?
C36 C37 C34 109(3) 4_556 4_556 ?
C36 C37 C34 29(2) . 4_556 ?
C34 C37 C32 59.0(16) 4_556 . ?
C34 C37 C32 78.2(17) . . ?
C34 C37 C34 112(3) . 4_556 ?
C31 C35 C30 52(4) 4_556 . ?
C31 C35 C34 133(5) 4_556 . ?
C34 C35 C30 116(3) . . ?
C33 C34 C37 49.4(14) . . ?
C33 C34 C35 125(4) . . ?
C36 C34 C31 73(4) 4_556 4_556 ?
C36 C34 C32 36(3) 4_556 4_556 ?
C36 C34 C33 88(4) 4_556 . ?
C36 C34 C37 39(3) 4_556 . ?
C36 C34 C35 88(4) 4_556 . ?
C37 C34 C31 91.2(18) . 4_556 ?
C37 C34 C32 65.8(17) . 4_556 ?
C35 C34 C37 107(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58(3)
2 0.42(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_6
_database_code_depnum_ccdc_archive 'CCDC 1948424'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2019-10-08 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_6                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were weakly diffracting at high angle which is not uncommon for structures of this type. 
;
_vrf_PLAT058_6                   
;
PROBLEM: Maximum Transmission Factor Missing ............          ?
RESPONSE: Data not available
;
_vrf_PLAT059_6                   
;
PROBLEM: Minimum Transmission Factor Missing ............          ?
RESPONSE: Data not available
;
_vrf_DIFMN02_6                   
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT097_6                   
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.30 eA-3
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT098_6                   
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.83 eA-3
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT306_6                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check
RESPONSE: This is attributed to disorder present in the structure. H atoms were not placed on these components.
;
_vrf_PLAT340_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.012 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_6                   
;
PROBLEM: Short Inter D...A Contact  O5       ..O15      .       2.81 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_6_2                 
;
PROBLEM: Short Inter D...A Contact  O8       ..O16      .       2.71 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_6_3                 
;
PROBLEM: Short Inter D...A Contact  O11      ..O20      .       2.82 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT430_6_4                 
;
PROBLEM: Short Inter D...A Contact  O12      ..O15      .       2.75 Ang.
RESPONSE: This is attributed to disorder present in the structure. 
;
_vrf_PLAT041_6                   
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: This is due to non placement of H atoms due to disorder. 
;
# Added during the CSD deposition process: Tuesday 08 October 2019 06:50 PM
# end Validation Reply Form

_audit_creation_date             2019-10-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 O14, 4(C5 H7 N2), 4(O)'
_chemical_formula_sum            'C60 H68 N8 O18'
_chemical_formula_weight         1189.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.7720(18)
_cell_length_b                   11.6573(12)
_cell_length_c                   29.512(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.183(3)
_cell_angle_gamma                90
_cell_volume                     5998.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 Data were corrected for decay and absorption using the program SADABS
 based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40470
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        20.813
_diffrn_reflns_theta_max         20.813
_diffrn_reflns_theta_min         1.407
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3790
_reflns_number_total             6251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2359
_refine_ls_wR_factor_ref         0.2817
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. It was not possible to 
 locate H atoms on the waters of crystallisation, leading to a discrepancy 
 between calculated and reported formulae. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O16) = Uanis(O17)
Uanis(O18) = Uanis(O19)
Uanis(O20) = Uanis(O21)
3. Others
 Fixed Sof: O16(0.5) O17(0.5) O21(0.5) O20(0.5) O18(0.5) O19(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), N3(H3), C4(H4), N5(H5), N7(H7), C9(H9), C11(H11), C16(H16),
 C18(H18), C23(H23), C25(H25), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
  C48(H48), C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55),
 C57(H57), C58(H58), C59(H59), C60(H60)
4.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N4(H4A,H4B), N6(H6A,H6B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5824(3) 0.5367(4) 0.11101(15) 0.0365(13) Uani 1 1 d . . . . .
N1 N 0.9630(4) 0.4009(6) 0.0491(2) 0.0539(19) Uani 1 1 d . . . . .
H1 H 1.002041 0.379609 0.036736 0.065 Uiso 1 1 calc R . . . .
C1 C 0.5971(4) 0.4942(6) 0.0333(3) 0.0347(19) Uani 1 1 d . . . . .
O2 O 0.6547(3) 0.5062(4) 0.20603(15) 0.0396(13) Uani 1 1 d . . . . .
N2 N 1.0418(4) 0.5325(7) 0.0923(3) 0.073(2) Uani 1 1 d . . . . .
H2A H 1.079947 0.509489 0.079445 0.088 Uiso 1 1 calc R . . . .
H2B H 1.049113 0.587707 0.113006 0.088 Uiso 1 1 calc R . . . .
C2 C 0.6085(4) 0.4112(7) 0.0020(2) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.610466 0.434561 -0.028585 0.046 Uiso 1 1 calc R . . . .
O3 O 0.7283(3) 0.7359(4) 0.16802(15) 0.0381(13) Uani 1 1 d . . . . .
N3 N 1.0723(5) 0.2040(8) 0.1351(3) 0.083(3) Uani 1 1 d . . . . .
H3 H 1.035108 0.220707 0.149853 0.099 Uiso 1 1 calc R . . . .
C3 C 0.6171(4) 0.2969(7) 0.0127(2) 0.039(2) Uani 1 1 d . . . . .
O4 O 0.6372(3) 0.8018(4) 0.07990(15) 0.0388(13) Uani 1 1 d . . . . .
N4 N 0.9999(6) 0.0582(9) 0.1008(4) 0.114(4) Uani 1 1 d . . . . .
H4A H 0.962017 0.081171 0.113892 0.137 Uiso 1 1 calc R . . . .
H4B H 0.993985 -0.002495 0.082718 0.137 Uiso 1 1 calc R . . . .
C4 C 0.6167(4) 0.2625(6) 0.0578(3) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.623651 0.183800 0.065916 0.047 Uiso 1 1 calc R . . . .
O5 O 0.6395(3) 0.2479(5) -0.06200(19) 0.0611(16) Uani 1 1 d . . . . .
N5 N 0.7811(4) 0.4301(7) -0.2427(3) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.821662 0.385885 -0.240944 0.084 Uiso 1 1 calc R . . . .
C5 C 0.6061(4) 0.3431(7) 0.0917(2) 0.0357(19) Uani 1 1 d . . . . .
O6 O 0.6170(4) 0.1070(6) -0.01626(19) 0.0755(19) Uani 1 1 d . . . . .
N6 N 0.7795(4) 0.3859(8) -0.1670(3) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.819775 0.341662 -0.166605 0.095 Uiso 1 1 calc R . . . .
H6B H 0.759576 0.392500 -0.142022 0.095 Uiso 1 1 calc R . . . .
C6 C 0.5939(4) 0.4582(7) 0.0781(2) 0.0343(19) Uani 1 1 d . . . . .
O7 O 0.8827(3) 0.1496(6) 0.1399(3) 0.082(2) Uani 1 1 d . . . . .
N7 N 0.3841(4) 0.0366(6) 0.0842(2) 0.0445(17) Uani 1 1 d . . . . .
H7 H 0.374109 -0.018200 0.063340 0.053 Uiso 1 1 calc R . . . .
C7 C 0.6149(4) 0.3104(6) 0.1423(2) 0.0389(19) Uani 1 1 d . . . . .
H7A H 0.606126 0.227025 0.145038 0.047 Uiso 1 1 calc R . . . .
H7B H 0.576632 0.351996 0.156316 0.047 Uiso 1 1 calc R . . . .
O8 O 0.9659(4) 0.2669(5) 0.1821(2) 0.0688(18) Uani 1 1 d . . . . .
N8 N 0.3976(4) -0.1001(6) 0.1412(2) 0.0551(19) Uani 1 1 d . . . . .
H8A H 0.387427 -0.153575 0.119850 0.066 Uiso 1 1 calc R . . . .
H8B H 0.406984 -0.119330 0.170620 0.066 Uiso 1 1 calc R . . . .
C8 C 0.6968(4) 0.3416(7) 0.1676(2) 0.0369(19) Uani 1 1 d . . . . .
O9 O 1.0862(3) 0.6757(6) 0.2338(2) 0.082(2) Uani 1 1 d . . . . .
C9 C 0.7568(5) 0.2731(6) 0.1593(2) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.745902 0.205128 0.141409 0.048 Uiso 1 1 calc R . . . .
O10 O 1.0793(3) 0.7315(5) 0.1610(2) 0.0688(18) Uani 1 1 d . . . . .
C10 C 0.8325(4) 0.3033(7) 0.1768(2) 0.040(2) Uani 1 1 d . . . . .
O11 O 0.9266(3) 0.6750(5) -0.0077(2) 0.0694(18) Uani 1 1 d . . . . .
C11 C 0.8469(4) 0.4044(7) 0.2018(2) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.898514 0.427518 0.212496 0.047 Uiso 1 1 calc R . . . .
O12 O 0.8416(3) 0.5484(5) -0.04423(19) 0.0562(15) Uani 1 1 d . . . . .
C12 C 0.7883(4) 0.4725(6) 0.2116(2) 0.0370(19) Uani 1 1 d . . . . .
O13 O 0.4948(3) 0.4962(4) 0.19060(18) 0.0461(14) Uani 1 1 d . . . . .
C13 C 0.7133(4) 0.4382(6) 0.1954(2) 0.0340(19) Uani 1 1 d . . . . .
O14 O 0.6244(3) 0.9535(4) 0.1492(2) 0.0540(15) Uani 1 1 d . . . . .
C14 C 0.8063(4) 0.5829(6) 0.2395(2) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.758185 0.617800 0.245102 0.052 Uiso 1 1 calc R . . . .
H14B H 0.839338 0.565482 0.269758 0.052 Uiso 1 1 calc R . . . .
O15 O 0.7125(3) 0.4397(5) -0.09135(19) 0.0705(18) Uani 1 1 d . . . . .
C15 C 0.8473(4) 0.6663(6) 0.2127(2) 0.0367(19) Uani 1 1 d . . . . .
O16 O 0.4412(6) 0.8444(11) 0.2400(3) 0.065(2) Uani 0.5 1 d . . P A 1
C16 C 0.9266(4) 0.6674(7) 0.2197(3) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.955154 0.624249 0.244491 0.052 Uiso 1 1 calc R . . . .
C17 C 0.9661(4) 0.7304(7) 0.1911(3) 0.045(2) Uani 1 1 d . . . . .
C18 C 0.9238(5) 0.8000(7) 0.1569(2) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.949969 0.845429 0.138173 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8450(4) 0.8044(6) 0.1498(2) 0.0368(19) Uani 1 1 d . . . . .
C20 C 0.8075(4) 0.7373(6) 0.1778(2) 0.0371(19) Uani 1 1 d . . . . .
C21 C 0.7985(4) 0.8753(6) 0.1110(2) 0.039(2) Uani 1 1 d . . . . .
H21A H 0.754575 0.911255 0.121720 0.047 Uiso 1 1 calc R . . . .
H21B H 0.830891 0.937048 0.102022 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7696(4) 0.7987(6) 0.0700(2) 0.0344(19) Uani 1 1 d . . . . .
C23 C 0.8213(4) 0.7577(6) 0.0441(2) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.872244 0.786659 0.050020 0.048 Uiso 1 1 calc R . . . .
C24 C 0.8005(4) 0.6754(7) 0.0099(2) 0.0376(19) Uani 1 1 d . . . . .
C25 C 0.7275(4) 0.6308(6) 0.0018(2) 0.0378(19) Uani 1 1 d . . . . .
H25 H 0.714195 0.571546 -0.020440 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6731(4) 0.6715(6) 0.0258(2) 0.0361(19) Uani 1 1 d . . . . .
C27 C 0.6938(4) 0.7591(6) 0.0577(2) 0.0349(19) Uani 1 1 d . . . . .
C28 C 0.5930(4) 0.6189(6) 0.0193(2) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.562089 0.661567 0.038215 0.046 Uiso 1 1 calc R . . . .
H28B H 0.567274 0.625633 -0.013492 0.046 Uiso 1 1 calc R . . . .
C29 C 0.6265(4) 0.2134(8) -0.0242(3) 0.047(2) Uani 1 1 d . . . . .
C30 C 0.8980(5) 0.2336(8) 0.1654(3) 0.059(2) Uani 1 1 d . . . . .
C31 C 1.0498(5) 0.7132(8) 0.1965(3) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.8600(5) 0.6288(8) -0.0161(3) 0.052(2) Uani 1 1 d . . . . .
C33 C 0.5030(4) 0.5548(7) 0.1129(3) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.473971 0.483293 0.103836 0.051 Uiso 1 1 calc R . . . .
H33B H 0.481696 0.615321 0.090532 0.051 Uiso 1 1 calc R . . . .
C34 C 0.4927(5) 0.5894(7) 0.1599(3) 0.047(2) Uani 1 1 d . . . . .
H34A H 0.533567 0.644506 0.172881 0.056 Uiso 1 1 calc R . . . .
H34B H 0.442826 0.629208 0.157220 0.056 Uiso 1 1 calc R . . . .
C35 C 0.5396(5) 0.5160(8) 0.2355(3) 0.057(2) Uani 1 1 d . . . . .
H35A H 0.512310 0.485149 0.259089 0.069 Uiso 1 1 calc R . . . .
H35B H 0.546434 0.599566 0.240709 0.069 Uiso 1 1 calc R . . . .
C36 C 0.6168(5) 0.4594(7) 0.2404(3) 0.050(2) Uani 1 1 d . . . . .
H36A H 0.647561 0.473894 0.271615 0.060 Uiso 1 1 calc R . . . .
H36B H 0.610538 0.375423 0.236138 0.060 Uiso 1 1 calc R . . . .
C37 C 0.6931(5) 0.8037(8) 0.1988(3) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.726731 0.869246 0.210472 0.070 Uiso 1 1 calc R . . . .
H37B H 0.686082 0.756502 0.225576 0.070 Uiso 1 1 calc R . . . .
C38 C 0.6155(4) 0.8478(7) 0.1733(2) 0.045(2) Uani 1 1 d . . . . .
H38A H 0.591036 0.789206 0.150943 0.054 Uiso 1 1 calc R . . . .
H38B H 0.581544 0.861233 0.195746 0.054 Uiso 1 1 calc R . . . .
C39 C 0.5750(5) 0.9583(7) 0.1052(3) 0.054(2) Uani 1 1 d . . . . .
H39A H 0.557704 1.038373 0.098717 0.065 Uiso 1 1 calc R . . . .
H39B H 0.529147 0.910538 0.105774 0.065 Uiso 1 1 calc R . . . .
C40 C 0.6135(5) 0.9171(7) 0.0676(3) 0.047(2) Uani 1 1 d . . . . .
H40A H 0.577526 0.918708 0.037442 0.056 Uiso 1 1 calc R . . . .
H40B H 0.658405 0.965752 0.065502 0.056 Uiso 1 1 calc R . . . .
C41 C 0.9736(5) 0.4842(8) 0.0804(3) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.9094(5) 0.5154(7) 0.1000(3) 0.053(2) Uani 1 1 d . . . . .
H42 H 0.914890 0.573831 0.122825 0.064 Uiso 1 1 calc R . . . .
C43 C 0.8417(5) 0.4642(8) 0.0867(3) 0.052(2) Uani 1 1 d . . . . .
H43 H 0.798991 0.486637 0.099719 0.062 Uiso 1 1 calc R . . . .
C44 C 0.8340(5) 0.3767(8) 0.0534(3) 0.059(2) Uani 1 1 d . . . . .
H44 H 0.786307 0.338652 0.043696 0.071 Uiso 1 1 calc R . . . .
C45 C 0.8955(5) 0.3480(8) 0.0356(3) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.890985 0.288964 0.013072 0.073 Uiso 1 1 calc R . . . .
C46 C 1.0647(7) 0.1141(11) 0.1082(5) 0.099(4) Uani 1 1 d . . . . .
C47 C 1.1290(8) 0.0909(14) 0.0868(5) 0.132(5) Uani 1 1 d . . . . .
H47 H 1.126446 0.029638 0.065357 0.159 Uiso 1 1 calc R . . . .
C48 C 1.1931(7) 0.1551(16) 0.0969(5) 0.124(5) Uani 1 1 d . . . . .
H48 H 1.237033 0.131585 0.085456 0.148 Uiso 1 1 calc R . . . .
C49 C 1.1975(8) 0.2501(13) 0.1223(6) 0.119(5) Uani 1 1 d . . . . .
H49 H 1.241177 0.298849 0.126770 0.142 Uiso 1 1 calc R . . . .
C50 C 1.1354(7) 0.2728(10) 0.1413(5) 0.112(4) Uani 1 1 d . . . . .
H50 H 1.135994 0.339704 0.159775 0.134 Uiso 1 1 calc R . . . .
C51 C 0.7491(5) 0.4421(9) -0.2049(4) 0.066(3) Uani 1 1 d . . . . .
C52 C 0.6843(6) 0.5123(10) -0.2077(4) 0.078(3) Uani 1 1 d . . . . .
H52 H 0.660608 0.521750 -0.181747 0.094 Uiso 1 1 calc R . . . .
C53 C 0.6558(7) 0.5664(11) -0.2481(5) 0.104(4) Uani 1 1 d . . . . .
H53 H 0.613101 0.616449 -0.249925 0.125 Uiso 1 1 calc R . . . .
C54 C 0.6894(7) 0.5491(11) -0.2880(5) 0.109(4) Uani 1 1 d . . . . .
H54 H 0.667578 0.582676 -0.316892 0.131 Uiso 1 1 calc R . . . .
C55 C 0.7528(7) 0.4838(10) -0.2830(4) 0.093(4) Uani 1 1 d . . . . .
H55 H 0.778231 0.475113 -0.308335 0.111 Uiso 1 1 calc R . . . .
C56 C 0.3986(4) 0.0090(8) 0.1292(3) 0.043(2) Uani 1 1 d . . . . .
C57 C 0.4160(4) 0.1010(9) 0.1621(3) 0.052(2) Uani 1 1 d . . . . .
H57 H 0.427305 0.084463 0.194174 0.062 Uiso 1 1 calc R . . . .
C58 C 0.4163(5) 0.2104(9) 0.1475(3) 0.058(2) Uani 1 1 d . . . . .
H58 H 0.428761 0.270477 0.169464 0.069 Uiso 1 1 calc R . . . .
C59 C 0.3983(5) 0.2365(8) 0.1003(3) 0.060(2) Uani 1 1 d . . . . .
H59 H 0.395730 0.313503 0.089531 0.072 Uiso 1 1 calc R . . . .
C60 C 0.3845(5) 0.1459(9) 0.0704(3) 0.056(2) Uani 1 1 d . . . . .
H60 H 0.374725 0.161395 0.038214 0.067 Uiso 1 1 calc R . . . .
O17 O 0.3764(6) 0.7631(11) 0.2416(3) 0.065(2) Uani 0.5 1 d . . P B 2
O21 O 0.9758(8) 0.1878(12) -0.0614(5) 0.094(3) Uani 0.5 1 d . . P C 2
O20 O 1.0065(8) 0.1119(12) -0.0218(5) 0.094(3) Uani 0.5 1 d . . P D 1
O18 O 0.7718(10) 0.1153(12) 0.0504(6) 0.112(4) Uani 0.5 1 d . . P E 1
O19 O 0.8051(10) 0.0699(12) 0.0120(6) 0.112(4) Uani 0.5 1 d . . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.379(8) . ?
O1 C33 1.440(8) . ?
N1 H1 0.8800 . ?
N1 C41 1.328(10) . ?
N1 C45 1.340(10) . ?
C1 C2 1.379(10) . ?
C1 C6 1.399(10) . ?
C1 C28 1.509(10) . ?
O2 C13 1.392(8) . ?
O2 C36 1.431(9) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C41 1.321(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(10) . ?
O3 C20 1.382(8) . ?
O3 C37 1.435(9) . ?
N3 H3 0.8800 . ?
N3 C46 1.306(13) . ?
N3 C50 1.363(13) . ?
C3 C4 1.393(10) . ?
C3 C29 1.493(11) . ?
O4 C27 1.394(8) . ?
O4 C40 1.434(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N4 C46 1.306(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.411(10) . ?
O5 C29 1.248(9) . ?
N5 H5 0.8800 . ?
N5 C51 1.355(11) . ?
N5 C55 1.352(12) . ?
C5 C6 1.405(10) . ?
C5 C7 1.519(10) . ?
O6 C29 1.280(9) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C51 1.319(11) . ?
O7 C30 1.233(10) . ?
N7 H7 0.8800 . ?
N7 C56 1.342(9) . ?
N7 C60 1.338(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.545(10) . ?
O8 C30 1.273(10) . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
N8 C56 1.322(10) . ?
C8 C9 1.393(10) . ?
C8 C13 1.389(10) . ?
O9 C31 1.244(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(10) . ?
O10 C31 1.275(10) . ?
C10 C11 1.387(10) . ?
C10 C30 1.510(11) . ?
O11 C32 1.280(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(10) . ?
O12 C32 1.252(9) . ?
C12 C13 1.385(10) . ?
C12 C14 1.527(10) . ?
O13 C34 1.412(9) . ?
O13 C35 1.425(10) . ?
O14 C38 1.448(9) . ?
O14 C39 1.419(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(10) . ?
C15 C16 1.385(10) . ?
C15 C20 1.402(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(10) . ?
C17 C18 1.396(11) . ?
C17 C31 1.479(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(10) . ?
C19 C20 1.397(10) . ?
C19 C21 1.520(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(10) . ?
C22 C23 1.388(10) . ?
C22 C27 1.403(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(10) . ?
C24 C25 1.375(10) . ?
C24 C32 1.522(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(10) . ?
C26 C27 1.390(10) . ?
C26 C28 1.528(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.487(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.505(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.527(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.493(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.422(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.333(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.344(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.434(16) . ?
C47 H47 0.9500 . ?
C47 C48 1.347(17) . ?
C48 H48 0.9500 . ?
C48 C49 1.330(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.358(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.356(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.434(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.345(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.439(11) . ?
C57 H57 0.9500 . ?
C57 C58 1.346(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.367(11) . ?
C60 H60 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C33 113.9(5) . . ?
C41 N1 H1 118.6 . . ?
C41 N1 C45 122.8(7) . . ?
C45 N1 H1 118.6 . . ?
C2 C1 C6 117.4(7) . . ?
C2 C1 C28 119.9(7) . . ?
C6 C1 C28 122.6(7) . . ?
C13 O2 C36 114.8(5) . . ?
H2A N2 H2B 120.0 . . ?
C41 N2 H2A 120.0 . . ?
C41 N2 H2B 120.0 . . ?
C1 C2 H2 118.2 . . ?
C3 C2 C1 123.6(7) . . ?
C3 C2 H2 118.2 . . ?
C20 O3 C37 114.4(5) . . ?
C46 N3 H3 118.7 . . ?
C46 N3 C50 122.6(11) . . ?
C50 N3 H3 118.7 . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 C29 119.3(7) . . ?
C4 C3 C29 122.2(7) . . ?
C27 O4 C40 114.7(5) . . ?
H4A N4 H4B 120.0 . . ?
C46 N4 H4A 120.0 . . ?
C46 N4 H4B 120.0 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C51 N5 H5 118.8 . . ?
C55 N5 H5 118.8 . . ?
C55 N5 C51 122.3(9) . . ?
C4 C5 C7 121.7(7) . . ?
C6 C5 C4 117.9(6) . . ?
C6 C5 C7 120.1(7) . . ?
H6A N6 H6B 120.0 . . ?
C51 N6 H6A 120.0 . . ?
C51 N6 H6B 120.0 . . ?
O1 C6 C1 120.4(7) . . ?
O1 C6 C5 117.9(6) . . ?
C1 C6 C5 121.6(7) . . ?
C56 N7 H7 119.4 . . ?
C60 N7 H7 119.4 . . ?
C60 N7 C56 121.1(7) . . ?
C5 C7 H7A 109.9 . . ?
C5 C7 H7B 109.9 . . ?
C5 C7 C8 109.0(5) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H8A N8 H8B 120.0 . . ?
C56 N8 H8A 120.0 . . ?
C56 N8 H8B 120.0 . . ?
C9 C8 C7 117.4(7) . . ?
C13 C8 C7 123.3(7) . . ?
C13 C8 C9 119.2(7) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C30 120.8(8) . . ?
C11 C10 C9 118.6(7) . . ?
C11 C10 C30 120.4(7) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(7) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 C14 120.6(7) . . ?
C13 C12 C14 121.1(7) . . ?
C34 O13 C35 114.4(6) . . ?
C8 C13 O2 120.8(7) . . ?
C12 C13 O2 118.0(7) . . ?
C12 C13 C8 121.1(7) . . ?
C39 O14 C38 112.1(6) . . ?
C12 C14 H14A 109.8 . . ?
C12 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C12 109.3(6) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C16 C15 C14 120.3(7) . . ?
C16 C15 C20 117.2(7) . . ?
C20 C15 C14 122.3(7) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(7) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C31 118.3(8) . . ?
C18 C17 C16 118.5(7) . . ?
C18 C17 C31 123.0(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.4(7) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.5(7) . . ?
C18 C19 C21 121.6(7) . . ?
C20 C19 C21 119.8(7) . . ?
O3 C20 C15 119.6(7) . . ?
O3 C20 C19 117.9(7) . . ?
C19 C20 C15 122.3(7) . . ?
C19 C21 H21A 109.8 . . ?
C19 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 C19 109.4(6) . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C23 C22 C21 119.0(7) . . ?
C23 C22 C27 116.7(7) . . ?
C27 C22 C21 124.1(6) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(7) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C32 120.0(7) . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 C32 120.1(7) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(7) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 118.5(7) . . ?
C25 C26 C28 121.5(7) . . ?
C27 C26 C28 119.9(7) . . ?
O4 C27 C22 120.3(6) . . ?
C26 C27 O4 117.4(6) . . ?
C26 C27 C22 122.1(7) . . ?
C1 C28 C26 111.0(6) . . ?
C1 C28 H28A 109.4 . . ?
C1 C28 H28B 109.4 . . ?
C26 C28 H28A 109.4 . . ?
C26 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
O5 C29 C3 120.5(8) . . ?
O5 C29 O6 122.0(8) . . ?
O6 C29 C3 117.4(8) . . ?
O7 C30 O8 124.0(8) . . ?
O7 C30 C10 118.5(8) . . ?
O8 C30 C10 117.5(9) . . ?
O9 C31 O10 124.0(8) . . ?
O9 C31 C17 118.8(8) . . ?
O10 C31 C17 117.1(8) . . ?
O11 C32 C24 117.3(8) . . ?
O12 C32 O11 123.8(8) . . ?
O12 C32 C24 118.9(8) . . ?
O1 C33 H33A 109.2 . . ?
O1 C33 H33B 109.2 . . ?
O1 C33 C34 112.0(6) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O13 C34 C33 113.4(6) . . ?
O13 C34 H34A 108.9 . . ?
O13 C34 H34B 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
O13 C35 C36 110.6(7) . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
O2 C36 C35 108.1(6) . . ?
O2 C36 H36A 110.1 . . ?
O2 C36 H36B 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
O3 C37 H37A 109.7 . . ?
O3 C37 H37B 109.7 . . ?
O3 C37 C38 109.7(6) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
O14 C38 C37 110.7(7) . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O14 C39 H39A 109.2 . . ?
O14 C39 H39B 109.2 . . ?
O14 C39 C40 112.0(7) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
O4 C40 C39 105.5(6) . . ?
O4 C40 H40A 110.6 . . ?
O4 C40 H40B 110.6 . . ?
C39 C40 H40A 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.8 . . ?
N1 C41 C42 116.9(8) . . ?
N2 C41 N1 119.6(8) . . ?
N2 C41 C42 123.4(8) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(8) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.3 . . ?
C42 C43 C44 119.3(8) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(8) . . ?
C45 C44 H44 120.7 . . ?
N1 C45 C44 121.3(8) . . ?
N1 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
N3 C46 C47 115.0(12) . . ?
N4 C46 N3 119.0(10) . . ?
N4 C46 C47 125.8(13) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(15) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.9(15) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 122.2 . . ?
C48 C49 C50 115.5(13) . . ?
C50 C49 H49 122.2 . . ?
N3 C50 H50 118.5 . . ?
C49 C50 N3 123.0(13) . . ?
C49 C50 H50 118.5 . . ?
N5 C51 C52 118.8(10) . . ?
N6 C51 N5 118.6(9) . . ?
N6 C51 C52 122.6(10) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(10) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(10) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 121.2 . . ?
C55 C54 C53 117.6(11) . . ?
C55 C54 H54 121.2 . . ?
N5 C55 H55 119.4 . . ?
C54 C55 N5 121.2(10) . . ?
C54 C55 H55 119.4 . . ?
N7 C56 C57 117.6(8) . . ?
N8 C56 N7 119.1(7) . . ?
N8 C56 C57 123.3(8) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(8) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.5(8) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 121.6 . . ?
C60 C59 C58 116.8(8) . . ?
C60 C59 H59 121.6 . . ?
N7 C60 C59 123.5(8) . . ?
N7 C60 H60 118.3 . . ?
C59 C60 H60 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C33 C34 O13 -80.4(8) . . . . ?
N1 C41 C42 C43 -1.0(12) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 C29 177.9(7) . . . . ?
N2 C41 C42 C43 179.8(8) . . . . ?
C2 C1 C6 O1 -179.9(6) . . . . ?
C2 C1 C6 C5 3.6(10) . . . . ?
C2 C1 C28 C26 -85.3(8) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C2 C3 C29 O5 12.1(11) . . . . ?
C2 C3 C29 O6 -164.6(7) . . . . ?
O3 C37 C38 O14 -85.7(8) . . . . ?
N3 C46 C47 C48 4(2) . . . . ?
C3 C4 C5 C6 1.7(10) . . . . ?
C3 C4 C5 C7 -172.5(6) . . . . ?
N4 C46 C47 C48 179.5(14) . . . . ?
C4 C3 C29 O5 -167.9(7) . . . . ?
C4 C3 C29 O6 15.3(11) . . . . ?
C4 C5 C6 O1 179.1(6) . . . . ?
C4 C5 C6 C1 -4.2(10) . . . . ?
C4 C5 C7 C8 96.2(8) . . . . ?
N5 C51 C52 C53 -0.3(15) . . . . ?
C5 C7 C8 C9 -73.2(8) . . . . ?
C5 C7 C8 C13 102.1(8) . . . . ?
N6 C51 C52 C53 -179.3(11) . . . . ?
C6 O1 C33 C34 151.6(6) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C28 C26 91.3(8) . . . . ?
C6 C5 C7 C8 -77.9(8) . . . . ?
N7 C56 C57 C58 1.0(11) . . . . ?
C7 C5 C6 O1 -6.6(9) . . . . ?
C7 C5 C6 C1 170.1(6) . . . . ?
C7 C8 C9 C10 172.9(6) . . . . ?
C7 C8 C13 O2 7.4(10) . . . . ?
C7 C8 C13 C12 -169.9(6) . . . . ?
N8 C56 C57 C58 179.9(8) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C8 C9 C10 C30 -176.0(7) . . . . ?
C9 C8 C13 O2 -177.4(6) . . . . ?
C9 C8 C13 C12 5.3(10) . . . . ?
C9 C10 C11 C12 3.3(10) . . . . ?
C9 C10 C30 O7 0.3(12) . . . . ?
C9 C10 C30 O8 179.1(7) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C10 C11 C12 C14 179.6(6) . . . . ?
C11 C10 C30 O7 -174.0(8) . . . . ?
C11 C10 C30 O8 4.8(11) . . . . ?
C11 C12 C13 O2 178.9(6) . . . . ?
C11 C12 C13 C8 -3.7(10) . . . . ?
C11 C12 C14 C15 63.4(8) . . . . ?
C12 C14 C15 C16 -91.5(8) . . . . ?
C12 C14 C15 C20 82.9(8) . . . . ?
O13 C35 C36 O2 59.5(9) . . . . ?
C13 O2 C36 C35 -159.1(7) . . . . ?
C13 C8 C9 C10 -2.6(10) . . . . ?
C13 C12 C14 C15 -116.3(7) . . . . ?
O14 C39 C40 O4 58.4(8) . . . . ?
C14 C12 C13 O2 -1.3(9) . . . . ?
C14 C12 C13 C8 176.0(6) . . . . ?
C14 C15 C16 C17 170.4(6) . . . . ?
C14 C15 C20 O3 2.6(10) . . . . ?
C14 C15 C20 C19 -172.7(6) . . . . ?
C15 C16 C17 C18 4.6(10) . . . . ?
C15 C16 C17 C31 -170.9(7) . . . . ?
C16 C15 C20 O3 177.2(6) . . . . ?
C16 C15 C20 C19 1.9(10) . . . . ?
C16 C17 C18 C19 -2.5(10) . . . . ?
C16 C17 C31 O9 -23.1(12) . . . . ?
C16 C17 C31 O10 152.7(8) . . . . ?
C17 C18 C19 C20 0.2(10) . . . . ?
C17 C18 C19 C21 -176.8(6) . . . . ?
C18 C17 C31 O9 161.5(8) . . . . ?
C18 C17 C31 O10 -22.6(12) . . . . ?
C18 C19 C20 O3 -175.3(6) . . . . ?
C18 C19 C20 C15 0.1(10) . . . . ?
C18 C19 C21 C22 97.4(8) . . . . ?
C19 C21 C22 C23 -71.9(8) . . . . ?
C19 C21 C22 C27 103.6(8) . . . . ?
C20 O3 C37 C38 150.6(7) . . . . ?
C20 C15 C16 C17 -4.3(10) . . . . ?
C20 C19 C21 C22 -79.5(8) . . . . ?
C21 C19 C20 O3 1.7(9) . . . . ?
C21 C19 C20 C15 177.2(6) . . . . ?
C21 C22 C23 C24 171.5(6) . . . . ?
C21 C22 C27 O4 8.7(10) . . . . ?
C21 C22 C27 C26 -166.8(6) . . . . ?
C22 C23 C24 C25 -1.6(11) . . . . ?
C22 C23 C24 C32 -177.1(7) . . . . ?
C23 C22 C27 O4 -175.8(6) . . . . ?
C23 C22 C27 C26 8.7(10) . . . . ?
C23 C24 C25 C26 3.5(11) . . . . ?
C23 C24 C32 O11 -5.6(11) . . . . ?
C23 C24 C32 O12 174.5(7) . . . . ?
C24 C25 C26 C27 0.7(10) . . . . ?
C24 C25 C26 C28 -176.6(7) . . . . ?
C25 C24 C32 O11 178.9(7) . . . . ?
C25 C24 C32 O12 -1.0(11) . . . . ?
C25 C26 C27 O4 177.3(6) . . . . ?
C25 C26 C27 C22 -7.0(10) . . . . ?
C25 C26 C28 C1 61.6(8) . . . . ?
C27 O4 C40 C39 -161.4(6) . . . . ?
C27 C22 C23 C24 -4.3(10) . . . . ?
C27 C26 C28 C1 -115.7(7) . . . . ?
C28 C1 C2 C3 176.3(6) . . . . ?
C28 C1 C6 O1 3.6(10) . . . . ?
C28 C1 C6 C5 -173.0(6) . . . . ?
C28 C26 C27 O4 -5.3(9) . . . . ?
C28 C26 C27 C22 170.4(6) . . . . ?
C29 C3 C4 C5 -178.6(6) . . . . ?
C30 C10 C11 C12 177.7(7) . . . . ?
C31 C17 C18 C19 172.9(7) . . . . ?
C32 C24 C25 C26 179.0(6) . . . . ?
C33 O1 C6 C1 90.6(7) . . . . ?
C33 O1 C6 C5 -92.6(7) . . . . ?
C34 O13 C35 C36 -101.2(8) . . . . ?
C35 O13 C34 C33 135.7(7) . . . . ?
C36 O2 C13 C8 76.6(8) . . . . ?
C36 O2 C13 C12 -106.1(7) . . . . ?
C37 O3 C20 C15 80.8(8) . . . . ?
C37 O3 C20 C19 -103.6(7) . . . . ?
C38 O14 C39 C40 -94.1(7) . . . . ?
C39 O14 C38 C37 140.7(6) . . . . ?
C40 O4 C27 C22 72.6(8) . . . . ?
C40 O4 C27 C26 -111.7(7) . . . . ?
C41 N1 C45 C44 -0.1(13) . . . . ?
C41 C42 C43 C44 0.9(12) . . . . ?
C42 C43 C44 C45 -0.5(12) . . . . ?
C43 C44 C45 N1 0.1(13) . . . . ?
C45 N1 C41 N2 179.8(8) . . . . ?
C45 N1 C41 C42 0.5(12) . . . . ?
C46 N3 C50 C49 -4(2) . . . . ?
C46 C47 C48 C49 -8(2) . . . . ?
C47 C48 C49 C50 6(2) . . . . ?
C48 C49 C50 N3 0(2) . . . . ?
C50 N3 C46 N4 -174.0(12) . . . . ?
C50 N3 C46 C47 2.1(18) . . . . ?
C51 N5 C55 C54 -2.3(17) . . . . ?
C51 C52 C53 C54 2.4(18) . . . . ?
C52 C53 C54 C55 -4(2) . . . . ?
C53 C54 C55 N5 4.2(19) . . . . ?
C55 N5 C51 N6 179.2(9) . . . . ?
C55 N5 C51 C52 0.2(14) . . . . ?
C56 N7 C60 C59 -1.0(12) . . . . ?
C56 C57 C58 C59 1.2(12) . . . . ?
C57 C58 C59 C60 -3.1(12) . . . . ?
C58 C59 C60 N7 3.1(13) . . . . ?
C60 N7 C56 N8 180.0(7) . . . . ?
C60 N7 C56 C57 -1.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
