#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:05:37 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/92/4089292.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4089292
loop_
_publ_author_name
'Lifschitz, Alejo M.'
'Hirscher, Nathanael A.'
'Lee, Heui Beom'
'Buss, Joshua A.'
'Agapie, Theodor'
_publ_section_title
;
 Ethylene Tetramerization Catalysis: Effects of Aluminum-Induced
 Isomerization of PNP to PPN Ligands
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1640
_journal_paper_doi               10.1021/acs.organomet.7b00189
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         '0.5(C54 H54 Cl6 Cr2 N2 P4), 3(C H2 Cl2)'
_chemical_formula_sum            'C30 H33 Cl9 Cr N P2'
_chemical_formula_weight         840.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                94.594(5)
_cell_angle_beta                 92.147(5)
_cell_angle_gamma                109.222(4)
_cell_formula_units_Z            4
_cell_length_a                   13.5833(11)
_cell_length_b                   14.3977(14)
_cell_length_c                   20.235(2)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.79
_cell_measurement_theta_min      2.66
_cell_volume                     3716.1(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            289169
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         40.000
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8448.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         44225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+4.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28611
_reflns_number_total             44225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00189_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3716.2(6)
_cod_database_code               4089292
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H57C)=Sof(H57D)=Sof(Cl22)=Sof(Cl24)=1-FVAR(1)
 Sof(Cl23)=Sof(Cl21)=Sof(H57A)=Sof(H57B)=FVAR(1)
 Sof(H60C)=Sof(H60D)=Sof(Cl19)=Sof(Cl18)=1-FVAR(2)
 Sof(Cl20)=Sof(Cl17)=Sof(H60A)=Sof(H60B)=FVAR(2)
 Sof(H58C)=Sof(H58D)=Sof(Cl15)=1-FVAR(3)
 Sof(Cl16)=Sof(H58A)=Sof(H58B)=FVAR(3)
 Sof(H59C)=Sof(H59D)=Sof(Cl12)=1-FVAR(4)
 Sof(Cl13)=Sof(H59A)=Sof(H59B)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C28(H28)
3.b Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C57(H57C,H57D), C60(H60A,H60B), C60(H60C,H60D), C56(H56A,
 H56B), C58(H58A,H58B), C58(H58C,H58D), C59(H59A,H59B), C59(H59C,H59D),
 C55(H55A,H55B)
3.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C25(H25), C15(H15), C17(H17), C13(H13), C11(H11), C50(H50),
 C47(H47), C7(H7), C14(H14), C23(H23), C27(H27), C24(H24), C48(H48), C42(H42),
 C32(H32), C52(H52), C6(H6), C53(H53), C5(H5), C34(H34), C33(H33), C51(H51),
 C12(H12), C9(H9), C39(H39), C40(H40), C36(H36), C26(H26), C19(H19), C21(H21),
 C45(H45), C41(H41), C44(H44), C46(H46), C38(H38), C35(H35), C8(H8), C20(H20),
 C18(H18)
3.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C29(H29A,H29B,H29C), C2(H2A,H2B,H2C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.63662(2) 0.55046(2) 0.49730(2) 0.00891(4) Uani 1 1 d . . . .
Cr2 Cr 1.36260(2) 0.94836(2) -0.00267(2) 0.00906(4) Uani 1 1 d . . . .
Cl5 Cl 1.50699(3) 0.89197(3) 0.00214(2) 0.01258(6) Uani 1 1 d . . . .
P1 P 0.77438(3) 0.68384(3) 0.45356(2) 0.00976(7) Uani 1 1 d . . . .
Cl6 Cl 1.24019(3) 1.02498(3) -0.00210(2) 0.01278(6) Uani 1 1 d . . . .
Cl3 Cl 0.75538(3) 0.47077(3) 0.50253(2) 0.01315(6) Uani 1 1 d . . . .
Cl1 Cl 0.67418(3) 0.62783(3) 0.60337(2) 0.01634(7) Uani 1 1 d . . . .
Cl2 Cl 0.50708(3) 0.39354(3) 0.51129(2) 0.01221(6) Uani 1 1 d . . . .
P4 P 1.22666(3) 0.80571(3) 0.03101(2) 0.01042(7) Uani 1 1 d . . . .
P2 P 0.64565(3) 0.52668(3) 0.37405(2) 0.01030(7) Uani 1 1 d . . . .
Cl4 Cl 1.33118(3) 0.89173(3) -0.11320(2) 0.01725(7) Uani 1 1 d . . . .
P3 P 1.35084(3) 0.95042(3) 0.12077(2) 0.01006(7) Uani 1 1 d . . . .
Cl14 Cl 1.11141(6) 0.56770(5) 0.33092(3) 0.04183(15) Uani 1 1 d . . . .
Cl8 Cl 0.94815(6) 0.50069(5) 0.17436(3) 0.04417(15) Uani 1 1 d . . . .
Cl11 Cl 1.08858(6) 1.06867(5) -0.17807(3) 0.04227(15) Uani 1 1 d . . . .
Cl20 Cl 1.60225(10) 0.64354(6) 0.09529(5) 0.0299(3) Uani 0.888(10) 1 d . P A 1
Cl13 Cl 1.0872(2) 0.8732(2) -0.23373(15) 0.0378(8) Uani 0.77(4) 1 d . P B 1
Cl10 Cl 1.11472(6) 1.02660(6) 0.35209(4) 0.05340(18) Uani 1 1 d . . . .
Cl7 Cl 0.88194(5) 0.65314(5) 0.12016(4) 0.04391(15) Uani 1 1 d . . . .
Cl17 Cl 1.61403(9) 0.69154(9) -0.04247(6) 0.0281(3) Uani 0.888(10) 1 d . P A 1
Cl23 Cl 1.3971(4) 0.7965(3) 0.3821(3) 0.0332(8) Uani 0.62(4) 1 d . P C 1
Cl21 Cl 1.4243(6) 0.8650(5) 0.5261(3) 0.0411(6) Uani 0.62(4) 1 d . P C 1
Cl9 Cl 1.32207(6) 1.01186(6) 0.37821(3) 0.05057(18) Uani 1 1 d . . . .
Cl16 Cl 1.0925(4) 0.3686(3) 0.27004(19) 0.0411(6) Uani 0.61(4) 1 d . P D 1
C54 C 1.05916(13) 0.74668(13) -0.06216(9) 0.0174(3) Uani 1 1 d . . . .
H54 H 1.0986 0.7135 -0.0862 0.021 Uiso 1 1 calc R . . .
C22 C 0.55310(12) 0.53408(12) 0.30878(8) 0.0143(3) Uani 1 1 d . . . .
C25 C 0.41050(17) 0.54444(16) 0.20860(11) 0.0289(4) Uani 1 1 d . . . .
H25 H 0.3614 0.5474 0.1749 0.035 Uiso 1 1 calc R . . .
C15 C 0.95965(13) 0.63875(13) 0.46234(9) 0.0156(3) Uani 1 1 d . . . .
H15 H 0.9350 0.5979 0.4218 0.019 Uiso 1 1 calc R . . .
C17 C 0.59746(14) 0.32849(12) 0.34240(9) 0.0192(3) Uani 1 1 d . . . .
H17 H 0.5330 0.3254 0.3604 0.023 Uiso 1 1 calc R . . .
N1 N 0.75368(10) 0.62978(10) 0.37413(7) 0.0117(2) Uani 1 1 d . . . .
C31 C 1.44494(12) 0.93113(12) 0.17998(8) 0.0128(3) Uani 1 1 d . . . .
C13 C 1.08814(14) 0.70002(15) 0.55490(10) 0.0223(3) Uani 1 1 d . . . .
H13 H 1.1518 0.7020 0.5770 0.027 Uiso 1 1 calc R . . .
C11 C 0.93797(13) 0.75343(12) 0.54969(8) 0.0160(3) Uani 1 1 d . . . .
H11 H 0.8986 0.7912 0.5686 0.019 Uiso 1 1 calc R . . .
C1 C 0.79522(12) 0.67079(12) 0.31113(8) 0.0147(3) Uani 1 1 d . . . .
H1 H 0.7727 0.6144 0.2755 0.018 Uiso 1 1 calc R . . .
C50 C 1.03801(13) 0.84311(13) 0.03585(9) 0.0176(3) Uani 1 1 d . . . .
H50 H 1.0629 0.8756 0.0790 0.021 Uiso 1 1 calc R . . .
C4 C 0.77617(12) 0.81036(11) 0.45242(8) 0.0128(3) Uani 1 1 d . . . .
C43 C 1.22695(12) 0.67888(11) 0.02387(8) 0.0138(3) Uani 1 1 d . . . .
C10 C 0.90269(11) 0.69572(11) 0.48893(8) 0.0122(2) Uani 1 1 d . . . .
C47 C 1.14209(14) 0.50771(13) 0.04257(10) 0.0200(3) Uani 1 1 d . . . .
H47 H 1.0815 0.4560 0.0524 0.024 Uiso 1 1 calc R . . .
C7 C 0.77394(15) 1.00167(13) 0.44170(10) 0.0214(3) Uani 1 1 d . . . .
H7 H 0.7731 1.0667 0.4376 0.026 Uiso 1 1 calc R . . .
C14 C 1.05270(14) 0.64171(15) 0.49521(10) 0.0208(3) Uani 1 1 d . . . .
H14 H 1.0921 0.6036 0.4767 0.025 Uiso 1 1 calc R . . .
C23 C 0.48684(15) 0.58885(15) 0.32101(9) 0.0221(3) Uani 1 1 d . . . .
H23 H 0.4902 0.6230 0.3636 0.027 Uiso 1 1 calc R . . .
C3 C 0.74927(14) 0.74792(14) 0.28956(9) 0.0205(3) Uani 1 1 d . . . .
H3A H 0.6734 0.7237 0.2928 0.031 Uiso 1 1 calc GR . . .
H3B H 0.7648 0.7601 0.2435 0.031 Uiso 1 1 calc GR . . .
H3C H 0.7801 0.8096 0.3185 0.031 Uiso 1 1 calc GR . . .
C27 C 0.54813(15) 0.48597(13) 0.24517(9) 0.0197(3) Uani 1 1 d . . . .
H27 H 0.5937 0.4495 0.2358 0.024 Uiso 1 1 calc R . . .
C24 C 0.41600(16) 0.59365(17) 0.27123(11) 0.0280(4) Uani 1 1 d . . . .
H24 H 0.3710 0.6309 0.2801 0.034 Uiso 1 1 calc R . . .
N2 N 1.24342(10) 0.84600(10) 0.11337(7) 0.0116(2) Uani 1 1 d . . . .
C48 C 1.13764(13) 0.60219(12) 0.03735(9) 0.0160(3) Uani 1 1 d . . . .
H48 H 1.0738 0.6145 0.0430 0.019 Uiso 1 1 calc R . . .
C42 C 1.41117(14) 1.14329(12) 0.17206(9) 0.0182(3) Uani 1 1 d . . . .
H42 H 1.4787 1.1428 0.1618 0.022 Uiso 1 1 calc R . . .
C32 C 1.47016(14) 0.98352(13) 0.24274(9) 0.0177(3) Uani 1 1 d . . . .
H32 H 1.4365 1.0296 0.2560 0.021 Uiso 1 1 calc R . . .
C52 C 0.90697(14) 0.79732(15) -0.05511(10) 0.0239(4) Uani 1 1 d . . . .
H52 H 0.8426 0.7986 -0.0744 0.029 Uiso 1 1 calc R . . .
C6 C 0.86831(14) 0.98327(12) 0.44320(10) 0.0212(3) Uani 1 1 d . . . .
H6 H 0.9319 1.0358 0.4403 0.025 Uiso 1 1 calc R . . .
C53 C 0.96429(14) 0.74804(15) -0.08988(10) 0.0234(4) Uani 1 1 d . . . .
H53 H 0.9387 0.7151 -0.1328 0.028 Uiso 1 1 calc R . . .
C5 C 0.86966(13) 0.88819(12) 0.44898(9) 0.0165(3) Uani 1 1 d . . . .
H5 H 0.9343 0.8760 0.4506 0.020 Uiso 1 1 calc R . . .
C34 C 1.59259(17) 0.90075(16) 0.26776(10) 0.0264(4) Uani 1 1 d . . . .
H34 H 1.6440 0.8916 0.2972 0.032 Uiso 1 1 calc R . . .
C33 C 1.54434(17) 0.96873(15) 0.28602(10) 0.0249(4) Uani 1 1 d . . . .
H33 H 1.5619 1.0056 0.3284 0.030 Uiso 1 1 calc R . . .
C51 C 0.94359(14) 0.84451(15) 0.00757(10) 0.0224(3) Uani 1 1 d . . . .
H51 H 0.9042 0.8780 0.0314 0.027 Uiso 1 1 calc R . . .
C57 C 1.3320(2) 0.78329(18) 0.45962(16) 0.0434(6) Uani 1 1 d . . . .
H57A H 1.3112 0.7138 0.4702 0.052 Uiso 0.62(4) 1 calc R P C 1
H57B H 1.2683 0.8021 0.4555 0.052 Uiso 0.62(4) 1 calc R P C 1
H57C H 1.3092 0.7121 0.4662 0.052 Uiso 0.38(4) 1 calc R P C 2
H57D H 1.2683 0.8022 0.4562 0.052 Uiso 0.38(4) 1 calc R P C 2
C60 C 1.66399(16) 0.73045(15) 0.04024(10) 0.0255(4) Uani 1 1 d . . . .
H60A H 1.6543 0.7943 0.0539 0.031 Uiso 0.888(10) 1 calc R P A 1
H60B H 1.7399 0.7412 0.0432 0.031 Uiso 0.888(10) 1 calc R P A 1
H60C H 1.7356 0.7271 0.0443 0.031 Uiso 0.112(10) 1 calc R P A 2
H60D H 1.6684 0.8006 0.0415 0.031 Uiso 0.112(10) 1 calc R P A 2
C12 C 1.03086(14) 0.75541(14) 0.58234(9) 0.0200(3) Uani 1 1 d . . . .
H12 H 1.0550 0.7948 0.6235 0.024 Uiso 1 1 calc R . . .
C49 C 1.09596(12) 0.79429(11) 0.00117(8) 0.0128(3) Uani 1 1 d . . . .
C9 C 0.68193(13) 0.82942(12) 0.45139(9) 0.0157(3) Uani 1 1 d . . . .
H9 H 0.6182 0.7771 0.4542 0.019 Uiso 1 1 calc R . . .
C56 C 0.84302(19) 0.52788(19) 0.13845(12) 0.0364(5) Uani 1 1 d . . . .
H56A H 0.7863 0.5157 0.1693 0.044 Uiso 1 1 calc R . . .
H56B H 0.8156 0.4838 0.0970 0.044 Uiso 1 1 calc R . . .
C39 C 1.21355(16) 1.14752(15) 0.19907(9) 0.0225(3) Uani 1 1 d . . . .
H39 H 1.1459 1.1490 0.2079 0.027 Uiso 1 1 calc R . . .
C29 C 1.25125(15) 0.71801(14) 0.19000(10) 0.0219(3) Uani 1 1 d . . . .
H29A H 1.2809 0.6918 0.1524 0.033 Uiso 1 1 calc GR . . .
H29B H 1.2048 0.6631 0.2115 0.033 Uiso 1 1 calc GR . . .
H29C H 1.3078 0.7587 0.2221 0.033 Uiso 1 1 calc GR . . .
C2 C 0.91422(13) 0.71127(14) 0.31394(10) 0.0205(3) Uani 1 1 d . . . .
H2A H 0.9401 0.7643 0.3502 0.031 Uiso 1 1 calc GR . . .
H2B H 0.9369 0.7373 0.2717 0.031 Uiso 1 1 calc GR . . .
H2C H 0.9422 0.6581 0.3217 0.031 Uiso 1 1 calc GR . . .
C37 C 1.32430(12) 1.05747(11) 0.15852(8) 0.0129(3) Uani 1 1 d . . . .
C30 C 1.16169(16) 0.83859(15) 0.22319(10) 0.0245(4) Uani 1 1 d . . . .
H30A H 1.2249 0.8910 0.2426 0.037 Uiso 1 1 calc GR . . .
H30B H 1.1319 0.7939 0.2568 0.037 Uiso 1 1 calc GR . . .
H30C H 1.1105 0.8681 0.2078 0.037 Uiso 1 1 calc GR . . .
C40 C 1.29988(18) 1.23154(14) 0.21474(10) 0.0250(4) Uani 1 1 d . . . .
H40 H 1.2919 1.2902 0.2350 0.030 Uiso 1 1 calc R . . .
C36 C 1.49251(14) 0.86089(13) 0.16245(9) 0.0182(3) Uani 1 1 d . . . .
H36 H 1.4746 0.8233 0.1203 0.022 Uiso 1 1 calc R . . .
C26 C 0.47670(18) 0.49132(15) 0.19561(10) 0.0273(4) Uani 1 1 d . . . .
H26 H 0.4736 0.4582 0.1527 0.033 Uiso 1 1 calc R . . .
C19 C 0.70615(18) 0.24643(15) 0.28931(10) 0.0270(4) Uani 1 1 d . . . .
H19 H 0.7154 0.1877 0.2702 0.032 Uiso 1 1 calc R . . .
C58 C 1.1431(2) 0.45998(17) 0.33732(12) 0.0343(5) Uani 1 1 d . . . .
H58A H 1.1165 0.4317 0.3788 0.041 Uiso 0.61(4) 1 calc R P D 1
H58B H 1.2201 0.4780 0.3410 0.041 Uiso 0.61(4) 1 calc R P D 1
H58C H 1.1011 0.4206 0.3707 0.041 Uiso 0.39(4) 1 calc R P D 2
H58D H 1.2180 0.4775 0.3518 0.041 Uiso 0.39(4) 1 calc R P D 2
C21 C 0.77240(14) 0.42343(13) 0.31715(9) 0.0187(3) Uani 1 1 d . . . .
H21 H 0.8275 0.4848 0.3182 0.022 Uiso 1 1 calc R . . .
C45 C 1.32277(15) 0.56368(13) 0.01737(11) 0.0235(4) Uani 1 1 d . . . .
H45 H 1.3855 0.5501 0.0097 0.028 Uiso 1 1 calc R . . .
C41 C 1.39822(17) 1.22918(14) 0.20053(10) 0.0247(4) Uani 1 1 d . . . .
H41 H 1.4575 1.2871 0.2104 0.030 Uiso 1 1 calc R . . .
C28 C 1.18925(13) 0.78112(13) 0.16499(9) 0.0170(3) Uani 1 1 d . . . .
H28 H 1.1220 0.7345 0.1431 0.020 Uiso 1 1 calc R . . .
C44 C 1.31924(13) 0.65901(12) 0.01240(10) 0.0188(3) Uani 1 1 d . . . .
H44 H 1.3794 0.7100 0.0013 0.023 Uiso 1 1 calc R . . .
C46 C 1.23473(15) 0.48894(13) 0.03347(10) 0.0223(3) Uani 1 1 d . . . .
H46 H 1.2380 0.4249 0.0383 0.027 Uiso 1 1 calc R . . .
C38 C 1.22516(14) 1.06079(13) 0.17049(9) 0.0178(3) Uani 1 1 d . . . .
H38 H 1.1654 1.0038 0.1592 0.021 Uiso 1 1 calc R . . .
C35 C 1.56577(16) 0.84585(16) 0.20628(10) 0.0245(4) Uani 1 1 d . . . .
H35 H 1.5976 0.7978 0.1941 0.029 Uiso 1 1 calc R . . .
C8 C 0.68114(14) 0.92497(13) 0.44620(10) 0.0191(3) Uani 1 1 d . . . .
H8 H 0.6168 0.9377 0.4457 0.023 Uiso 1 1 calc R . . .
C59 C 1.1389(2) 0.97168(17) -0.17015(12) 0.0346(5) Uani 1 1 d . . . .
H59A H 1.1226 0.9461 -0.1264 0.042 Uiso 0.77(4) 1 calc R P B 1
H59B H 1.2159 0.9978 -0.1714 0.042 Uiso 0.77(4) 1 calc R P B 1
H59C H 1.2159 0.9983 -0.1621 0.042 Uiso 0.23(4) 1 calc R P B 2
H59D H 1.1092 0.9345 -0.1323 0.042 Uiso 0.23(4) 1 calc R P B 2
C16 C 0.67720(13) 0.41949(12) 0.34233(8) 0.0142(3) Uani 1 1 d . . . .
C20 C 0.78633(17) 0.33657(15) 0.29046(10) 0.0249(4) Uani 1 1 d . . . .
H20 H 0.8510 0.3390 0.2730 0.030 Uiso 1 1 calc R . . .
C18 C 0.61286(17) 0.24262(14) 0.31612(10) 0.0250(4) Uani 1 1 d . . . .
H18 H 0.5589 0.1808 0.3166 0.030 Uiso 1 1 calc R . . .
C55 C 1.2489(2) 1.0916(2) 0.36989(14) 0.0457(7) Uani 1 1 d . . . .
H55A H 1.2585 1.1354 0.4116 0.055 Uiso 1 1 calc R . . .
H55B H 1.2756 1.1338 0.3338 0.055 Uiso 1 1 calc R . . .
Cl22 Cl 1.4023(14) 0.8440(13) 0.5250(4) 0.0441(16) Uani 0.38(4) 1 d . P C 2
Cl24 Cl 1.3855(9) 0.7975(6) 0.3899(6) 0.054(2) Uani 0.38(4) 1 d . P C 2
Cl19 Cl 1.5936(12) 0.676(3) 0.1009(10) 0.098(6) Uani 0.112(10) 1 d . P A 2
Cl18 Cl 1.594(2) 0.661(3) -0.0360(9) 0.081(5) Uani 0.112(10) 1 d . P A 2
Cl15 Cl 1.1169(19) 0.3907(18) 0.2594(9) 0.064(4) Uani 0.39(4) 1 d . P D 2
Cl12 Cl 1.105(3) 0.895(4) -0.2434(16) 0.072(6) Uani 0.23(4) 1 d . P B 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P1 Cr1 P2 66.444(16) . .
Cl3 Cr1 P1 86.320(16) . .
Cl3 Cr1 Cl1 96.288(17) . .
Cl3 Cr1 Cl2 86.290(16) . .
Cl3 Cr1 Cl2 170.454(17) . 2_666
Cl3 Cr1 P2 85.166(16) . .
Cl1 Cr1 P1 92.031(18) . .
Cl1 Cr1 Cl2 103.411(18) . .
Cl1 Cr1 Cl2 88.440(17) . 2_666
Cl1 Cr1 P2 158.340(18) . .
Cl2 Cr1 P1 163.517(17) . .
Cl2 Cr1 P1 101.840(16) 2_666 .
Cl2 Cr1 Cl2 84.544(16) 2_666 .
Cl2 Cr1 P2 93.506(16) 2_666 .
Cl2 Cr1 P2 98.248(17) . .
Cl5 Cr2 Cl5 84.172(17) . 2_875
Cl5 Cr2 P4 162.612(18) 2_875 .
Cl5 Cr2 P4 100.428(17) . .
Cl5 Cr2 P3 96.792(17) 2_875 .
Cl5 Cr2 P3 91.712(16) . .
Cl6 Cr2 Cl5 171.628(17) . .
Cl6 Cr2 Cl5 87.874(17) . 2_875
Cl6 Cr2 P4 86.441(17) . .
Cl6 Cr2 Cl4 94.919(17) . .
Cl6 Cr2 P3 86.626(16) . .
P4 Cr2 P3 66.487(16) . .
Cl4 Cr2 Cl5 103.639(18) . 2_875
Cl4 Cr2 Cl5 89.505(17) . .
Cl4 Cr2 P4 93.218(18) . .
Cl4 Cr2 P3 159.550(18) . .
Cr2 Cl5 Cr2 95.827(16) . 2_875
N1 P1 Cr1 94.88(5) . .
N1 P1 C4 108.49(7) . .
N1 P1 C10 111.61(7) . .
C4 P1 Cr1 125.15(5) . .
C10 P1 Cr1 111.99(5) . .
C10 P1 C4 104.33(7) . .
Cr1 Cl2 Cr1 95.457(16) 2_666 .
C43 P4 Cr2 125.99(5) . .
N2 P4 Cr2 95.30(5) . .
N2 P4 C43 107.10(7) . .
N2 P4 C49 108.78(7) . .
C49 P4 Cr2 114.47(5) . .
C49 P4 C43 103.85(7) . .
C22 P2 Cr1 128.35(6) . .
N1 P2 Cr1 92.78(5) . .
N1 P2 C22 106.71(7) . .
N1 P2 C16 109.15(7) . .
C16 P2 Cr1 116.34(6) . .
C16 P2 C22 101.82(8) . .
C31 P3 Cr2 126.14(5) . .
N2 P3 Cr2 92.50(5) . .
N2 P3 C31 107.09(7) . .
N2 P3 C37 112.68(7) . .
C37 P3 Cr2 113.65(5) . .
C37 P3 C31 104.13(7) . .
C53 C54 H54 120.2 . .
C53 C54 C49 119.62(17) . .
C49 C54 H54 120.2 . .
C23 C22 P2 120.62(13) . .
C23 C22 C27 118.75(16) . .
C27 C22 P2 120.63(13) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C26 C25 C24 119.68(18) . .
C10 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C14 C15 C10 119.93(16) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C18 C17 C16 119.78(17) . .
P1 N1 P2 105.52(7) . .
C1 N1 P1 130.26(11) . .
C1 N1 P2 122.14(11) . .
C32 C31 P3 121.95(12) . .
C32 C31 C36 118.84(15) . .
C36 C31 P3 119.21(13) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.14(16) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C12 C11 C10 119.95(16) . .
N1 C1 H1 106.7 . .
N1 C1 C3 112.86(13) . .
N1 C1 C2 113.03(13) . .
C3 C1 H1 106.7 . .
C2 C1 H1 106.7 . .
C2 C1 C3 110.51(14) . .
C51 C50 H50 119.9 . .
C49 C50 H50 119.9 . .
C49 C50 C51 120.15(17) . .
C5 C4 P1 121.23(12) . .
C9 C4 P1 119.25(12) . .
C9 C4 C5 119.42(14) . .
C48 C43 P4 119.76(12) . .
C44 C43 P4 120.29(12) . .
C44 C43 C48 119.55(15) . .
C15 C10 P1 121.59(12) . .
C15 C10 C11 119.61(14) . .
C11 C10 P1 118.18(12) . .
C48 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C46 C47 C48 120.16(16) . .
C6 C7 H7 120.0 . .
C8 C7 H7 120.0 . .
C8 C7 C6 119.91(16) . .
C15 C14 H14 119.9 . .
C13 C14 C15 120.27(17) . .
C13 C14 H14 119.9 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.35(18) . .
C24 C23 H23 119.8 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C22 C27 H27 119.8 . .
C26 C27 C22 120.36(18) . .
C26 C27 H27 119.8 . .
C25 C24 H24 119.8 . .
C23 C24 C25 120.5(2) . .
C23 C24 H24 119.8 . .
P4 N2 P3 105.22(7) . .
C28 N2 P4 121.94(11) . .
C28 N2 P3 130.70(11) . .
C43 C48 H48 119.9 . .
C47 C48 C43 120.16(15) . .
C47 C48 H48 119.9 . .
C37 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C41 C42 C37 119.68(17) . .
C31 C32 H32 119.8 . .
C33 C32 C31 120.39(16) . .
C33 C32 H32 119.8 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C51 C52 C53 119.95(16) . .
C7 C6 H6 120.0 . .
C5 C6 C7 120.09(16) . .
C5 C6 H6 120.0 . .
C54 C53 H53 119.8 . .
C52 C53 C54 120.33(17) . .
C52 C53 H53 119.8 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.19(15) . .
C6 C5 H5 119.9 . .
C33 C34 H34 120.1 . .
C33 C34 C35 119.82(17) . .
C35 C34 H34 120.1 . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.37(18) . .
C34 C33 H33 119.8 . .
C50 C51 H51 119.9 . .
C52 C51 C50 120.16(17) . .
C52 C51 H51 119.9 . .
Cl23 C57 Cl21 108.0(2) . .
Cl23 C57 H57A 110.1 . .
Cl23 C57 H57B 110.1 . .
Cl21 C57 H57A 110.1 . .
Cl21 C57 H57B 110.1 . .
H57A C57 H57B 108.4 . .
H57C C57 H57D 107.3 . .
Cl22 C57 H57C 108.1 . .
Cl22 C57 H57D 108.1 . .
Cl24 C57 H57C 108.1 . .
Cl24 C57 H57D 108.1 . .
Cl24 C57 Cl22 117.0(8) . .
Cl20 C60 H60A 109.2 . .
Cl20 C60 H60B 109.2 . .
Cl17 C60 Cl20 112.18(12) . .
Cl17 C60 H60A 109.2 . .
Cl17 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
H60C C60 H60D 108.9 . .
Cl19 C60 H60C 110.8 . .
Cl19 C60 H60D 110.8 . .
Cl19 C60 Cl18 104.5(8) . .
Cl18 C60 H60C 110.8 . .
Cl18 C60 H60D 110.8 . .
C13 C12 C11 120.07(17) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C54 C49 P4 118.45(12) . .
C50 C49 P4 121.18(13) . .
C50 C49 C54 119.78(15) . .
C4 C9 H9 119.9 . .
C8 C9 C4 120.12(15) . .
C8 C9 H9 119.9 . .
Cl8 C56 Cl7 110.93(13) . .
Cl8 C56 H56A 109.5 . .
Cl8 C56 H56B 109.5 . .
Cl7 C56 H56A 109.5 . .
Cl7 C56 H56B 109.5 . .
H56A C56 H56B 108.0 . .
C40 C39 H39 119.7 . .
C40 C39 C38 120.51(17) . .
C38 C39 H39 119.7 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C42 C37 P3 115.63(12) . .
C38 C37 P3 124.83(13) . .
C38 C37 C42 119.41(15) . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
C39 C40 H40 120.3 . .
C39 C40 C41 119.32(17) . .
C41 C40 H40 120.3 . .
C31 C36 H36 119.8 . .
C35 C36 C31 120.36(17) . .
C35 C36 H36 119.8 . .
C25 C26 C27 120.34(19) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.77(17) . .
Cl14 C58 Cl16 114.34(18) . .
Cl14 C58 H58A 108.7 . .
Cl14 C58 H58B 108.7 . .
Cl14 C58 H58C 109.9 . .
Cl14 C58 H58D 109.9 . .
Cl14 C58 Cl15 108.8(5) . .
Cl16 C58 H58A 108.7 . .
Cl16 C58 H58B 108.7 . .
H58A C58 H58B 107.6 . .
H58C C58 H58D 108.3 . .
Cl15 C58 H58C 109.9 . .
Cl15 C58 H58D 109.9 . .
C16 C21 H21 120.2 . .
C16 C21 C20 119.57(17) . .
C20 C21 H21 120.2 . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C46 C45 C44 120.14(17) . .
C42 C41 H41 119.6 . .
C40 C41 C42 120.89(18) . .
C40 C41 H41 119.6 . .
N2 C28 C29 112.79(14) . .
N2 C28 C30 112.82(14) . .
N2 C28 H28 107.0 . .
C29 C28 H28 107.0 . .
C30 C28 C29 109.97(16) . .
C30 C28 H28 107.0 . .
C43 C44 C45 119.79(16) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C47 C46 C45 120.10(16) . .
C47 C46 H46 119.9 . .
C45 C46 H46 119.9 . .
C39 C38 H38 120.0 . .
C37 C38 C39 120.09(17) . .
C37 C38 H38 120.0 . .
C34 C35 C36 120.17(17) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C7 C8 C9 120.24(16) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
Cl11 C59 Cl13 112.62(16) . .
Cl11 C59 H59A 109.1 . .
Cl11 C59 H59B 109.1 . .
Cl11 C59 H59C 110.3 . .
Cl11 C59 H59D 110.3 . .
Cl13 C59 H59A 109.1 . .
Cl13 C59 H59B 109.1 . .
H59A C59 H59B 107.8 . .
H59C C59 H59D 108.5 . .
Cl12 C59 Cl11 107.2(10) . .
Cl12 C59 H59C 110.3 . .
Cl12 C59 H59D 110.3 . .
C17 C16 P2 115.72(13) . .
C21 C16 P2 124.34(13) . .
C21 C16 C17 119.92(15) . .
C19 C20 C21 120.39(18) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C17 C18 H18 119.7 . .
C19 C18 C17 120.53(18) . .
C19 C18 H18 119.7 . .
Cl10 C55 Cl9 112.28(17) . .
Cl10 C55 H55A 109.1 . .
Cl10 C55 H55B 109.1 . .
Cl9 C55 H55A 109.1 . .
Cl9 C55 H55B 109.1 . .
H55A C55 H55B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 P1 2.4501(5) .
Cr1 Cl3 2.2706(4) .
Cr1 Cl1 2.2954(5) .
Cr1 Cl2 2.3502(4) 2_666
Cr1 Cl2 2.4090(5) .
Cr1 P2 2.5031(5) .
Cr2 Cl5 2.3950(5) 2_875
Cr2 Cl5 2.3584(4) .
Cr2 Cl6 2.2779(4) .
Cr2 P4 2.4319(5) .
Cr2 Cl4 2.2928(5) .
Cr2 P3 2.5074(5) .
Cl5 Cr2 2.3949(5) 2_875
P1 N1 1.7000(14) .
P1 C4 1.8157(16) .
P1 C10 1.8082(15) .
Cl2 Cr1 2.3502(4) 2_666
P4 C43 1.8215(16) .
P4 N2 1.7017(14) .
P4 C49 1.8042(16) .
P2 C22 1.8228(16) .
P2 N1 1.7093(14) .
P2 C16 1.8097(16) .
P3 C31 1.8217(16) .
P3 N2 1.7073(14) .
P3 C37 1.8130(16) .
Cl14 C58 1.754(2) .
Cl8 C56 1.748(3) .
Cl11 C59 1.760(2) .
Cl20 C60 1.764(2) .
Cl13 C59 1.773(4) .
Cl10 C55 1.761(3) .
Cl7 C56 1.778(3) .
Cl17 C60 1.758(2) .
Cl23 C57 1.822(7) .
Cl21 C57 1.847(8) .
Cl9 C55 1.761(3) .
Cl16 C58 1.762(4) .
C54 H54 0.9500 .
C54 C53 1.393(2) .
C54 C49 1.396(2) .
C22 C23 1.395(2) .
C22 C27 1.400(2) .
C25 H25 0.9500 .
C25 C24 1.389(3) .
C25 C26 1.379(3) .
C15 H15 0.9500 .
C15 C10 1.392(2) .
C15 C14 1.392(2) .
C17 H17 0.9500 .
C17 C16 1.399(2) .
C17 C18 1.389(2) .
N1 C1 1.499(2) .
C31 C32 1.394(2) .
C31 C36 1.399(2) .
C13 H13 0.9500 .
C13 C14 1.387(3) .
C13 C12 1.385(3) .
C11 H11 0.9500 .
C11 C10 1.401(2) .
C11 C12 1.393(2) .
C1 H1 1.0000 .
C1 C3 1.525(2) .
C1 C2 1.524(2) .
C50 H50 0.9500 .
C50 C51 1.392(2) .
C50 C49 1.390(2) .
C4 C5 1.398(2) .
C4 C9 1.394(2) .
C43 C48 1.399(2) .
C43 C44 1.398(2) .
C47 H47 0.9500 .
C47 C48 1.393(2) .
C47 C46 1.387(3) .
C7 H7 0.9500 .
C7 C6 1.391(3) .
C7 C8 1.387(3) .
C14 H14 0.9500 .
C23 H23 0.9500 .
C23 C24 1.388(3) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C27 H27 0.9500 .
C27 C26 1.393(3) .
C24 H24 0.9500 .
N2 C28 1.505(2) .
C48 H48 0.9500 .
C42 H42 0.9500 .
C42 C37 1.398(2) .
C42 C41 1.389(3) .
C32 H32 0.9500 .
C32 C33 1.390(2) .
C52 H52 0.9500 .
C52 C53 1.389(3) .
C52 C51 1.382(3) .
C6 H6 0.9500 .
C6 C5 1.389(2) .
C53 H53 0.9500 .
C5 H5 0.9500 .
C34 H34 0.9500 .
C34 C33 1.381(3) .
C34 C35 1.387(3) .
C33 H33 0.9500 .
C51 H51 0.9500 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 H57C 0.9900 .
C57 H57D 0.9900 .
C57 Cl22 1.612(14) .
C57 Cl24 1.608(15) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 H60C 0.9900 .
C60 H60D 0.9900 .
C60 Cl19 1.670(17) .
C60 Cl18 1.82(2) .
C12 H12 0.9500 .
C9 H9 0.9500 .
C9 C8 1.392(2) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C39 H39 0.9500 .
C39 C40 1.384(3) .
C39 C38 1.393(2) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 C28 1.528(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C37 C38 1.393(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 C28 1.514(3) .
C40 H40 0.9500 .
C40 C41 1.388(3) .
C36 H36 0.9500 .
C36 C35 1.389(2) .
C26 H26 0.9500 .
C19 H19 0.9500 .
C19 C20 1.391(3) .
C19 C18 1.383(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9900 .
C58 H58D 0.9900 .
C58 Cl15 1.755(7) .
C21 H21 0.9500 .
C21 C16 1.393(2) .
C21 C20 1.395(3) .
C45 H45 0.9500 .
C45 C44 1.400(2) .
C45 C46 1.390(3) .
C41 H41 0.9500 .
C28 H28 1.0000 .
C44 H44 0.9500 .
C46 H46 0.9500 .
C38 H38 0.9500 .
C35 H35 0.9500 .
C8 H8 0.9500 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 H59C 0.9900 .
C59 H59D 0.9900 .
C59 Cl12 1.723(11) .
C20 H20 0.9500 .
C18 H18 0.9500 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
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
Cr1 P1 N1 P2 5.58(6)
Cr1 P1 N1 C1 169.04(13)
Cr1 P1 C4 C5 157.38(12)
Cr1 P1 C4 C9 -26.08(16)
Cr1 P1 C10 C15 85.40(14)
Cr1 P1 C10 C11 -85.54(13)
Cr1 P2 C22 C23 23.86(17)
Cr1 P2 C22 C27 -156.99(11)
Cr1 P2 N1 P1 -5.45(6)
Cr1 P2 N1 C1 -170.58(11)
Cr1 P2 C16 C17 73.69(14)
Cr1 P2 C16 C21 -108.09(14)
Cr2 P4 C43 C48 -171.86(11)
Cr2 P4 C43 C44 15.39(18)
Cr2 P4 N2 P3 -6.37(6)
Cr2 P4 N2 C28 -171.37(11)
Cr2 P4 C49 C54 85.44(13)
Cr2 P4 C49 C50 -85.73(14)
Cr2 P3 C31 C32 142.77(12)
Cr2 P3 C31 C36 -38.02(16)
Cr2 P3 N2 P4 6.16(6)
Cr2 P3 N2 C28 169.32(13)
Cr2 P3 C37 C42 -82.48(13)
Cr2 P3 C37 C38 93.38(15)
P1 N1 C1 C3 -70.04(18)
P1 N1 C1 C2 56.29(19)
P1 C4 C5 C6 175.22(14)
P1 C4 C9 C8 -175.87(14)
P4 C43 C48 C47 -169.63(14)
P4 C43 C44 C45 169.97(15)
P4 N2 C28 C29 87.83(17)
P4 N2 C28 C30 -146.80(13)
P2 C22 C23 C24 -179.55(16)
P2 C22 C27 C26 179.54(14)
P2 N1 C1 C3 91.05(16)
P2 N1 C1 C2 -142.62(13)
P3 C31 C32 C33 -178.34(15)
P3 C31 C36 C35 178.98(15)
P3 N2 C28 C29 -72.94(19)
P3 N2 C28 C30 52.4(2)
P3 C37 C38 C39 -179.18(14)
C22 P2 N1 P1 126.09(8)
C22 P2 N1 C1 -39.04(14)
C22 P2 C16 C17 -70.50(14)
C22 P2 C16 C21 107.73(15)
C22 C23 C24 C25 -0.3(3)
C22 C27 C26 C25 0.3(3)
N1 P1 C4 C5 -92.43(15)
N1 P1 C4 C9 84.11(14)
N1 P1 C10 C15 -19.59(16)
N1 P1 C10 C11 169.48(12)
N1 P2 C22 C23 -83.72(15)
N1 P2 C22 C27 95.43(14)
N1 P2 C16 C17 176.94(13)
N1 P2 C16 C21 -4.84(17)
C31 P3 N2 P4 -122.97(8)
C31 P3 N2 C28 40.20(15)
C31 P3 C37 C42 58.25(14)
C31 P3 C37 C38 -125.89(15)
C31 C32 C33 C34 -1.1(3)
C31 C36 C35 C34 -0.2(3)
C4 P1 N1 P2 -124.05(8)
C4 P1 N1 C1 39.41(15)
C4 P1 C10 C15 -136.53(14)
C4 P1 C10 C11 52.53(14)
C4 C9 C8 C7 0.3(3)
C43 P4 N2 P3 123.87(7)
C43 P4 N2 C28 -41.13(13)
C43 P4 C49 C54 -55.56(14)
C43 P4 C49 C50 133.27(14)
C10 P1 N1 P2 121.56(8)
C10 P1 N1 C1 -74.99(15)
C10 P1 C4 C5 26.66(16)
C10 P1 C4 C9 -156.81(14)
C10 C15 C14 C13 1.0(3)
C10 C11 C12 C13 -0.3(3)
C7 C6 C5 C4 0.8(3)
C14 C15 C10 P1 -172.71(13)
C14 C15 C10 C11 -1.9(2)
C14 C13 C12 C11 -0.6(3)
C23 C22 C27 C26 -1.3(3)
C27 C22 C23 C24 1.3(3)
C24 C25 C26 C27 0.7(3)
N2 P4 C43 C48 78.08(15)
N2 P4 C43 C44 -94.67(15)
N2 P4 C49 C54 -169.37(12)
N2 P4 C49 C50 19.46(16)
N2 P3 C31 C32 -110.90(14)
N2 P3 C31 C36 68.30(15)
N2 P3 C37 C42 173.96(12)
N2 P3 C37 C38 -10.19(17)
C48 C43 C44 C45 -2.8(3)
C48 C47 C46 C45 -1.7(3)
C42 C37 C38 C39 -3.5(3)
C32 C31 C36 C35 -1.8(3)
C6 C7 C8 C9 -0.8(3)
C53 C54 C49 P4 -171.68(14)
C53 C54 C49 C50 -0.4(3)
C53 C52 C51 C50 0.3(3)
C5 C4 C9 C8 0.7(3)
C33 C34 C35 C36 1.6(3)
C51 C50 C49 P4 171.08(14)
C51 C50 C49 C54 0.0(3)
C51 C52 C53 C54 -0.6(3)
C12 C13 C14 C15 0.3(3)
C12 C11 C10 P1 172.67(13)
C12 C11 C10 C15 1.5(2)
C49 P4 C43 C48 -36.94(16)
C49 P4 C43 C44 150.32(15)
C49 P4 N2 P3 -124.46(7)
C49 P4 N2 C28 70.53(13)
C49 C54 C53 C52 0.7(3)
C49 C50 C51 C52 0.0(3)
C9 C4 C5 C6 -1.3(3)
C39 C40 C41 C42 -1.2(3)
C37 P3 C31 C32 8.66(16)
C37 P3 C31 C36 -172.13(13)
C37 P3 N2 P4 123.12(8)
C37 P3 N2 C28 -73.72(15)
C37 C42 C41 C40 -1.1(3)
C40 C39 C38 C37 1.1(3)
C36 C31 C32 C33 2.4(3)
C26 C25 C24 C23 -0.7(3)
C41 C42 C37 P3 179.54(15)
C41 C42 C37 C38 3.4(3)
C44 C43 C48 C47 3.2(3)
C44 C45 C46 C47 2.1(3)
C46 C47 C48 C43 -0.9(3)
C46 C45 C44 C43 0.2(3)
C38 C39 C40 C41 1.2(3)
C35 C34 C33 C32 -1.0(3)
C8 C7 C6 C5 0.2(3)
C16 P2 C22 C23 161.90(15)
C16 P2 C22 C27 -18.95(15)
C16 P2 N1 P1 -124.60(8)
C16 P2 N1 C1 70.27(13)
C16 C17 C18 C19 -0.6(3)
C16 C21 C20 C19 -0.4(3)
C20 C19 C18 C17 1.9(3)
C20 C21 C16 P2 -176.37(14)
C20 C21 C16 C17 1.8(3)
C18 C17 C16 P2 177.02(15)
C18 C17 C16 C21 -1.3(3)
C18 C19 C20 C21 -1.4(3)
